2-[[6-[12-[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxymethyl]oxirane

C47H34O4 — CID 140948259

IUPAC2-[[6-[12-[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxymethyl]oxirane
SMILESc1ccc2cc3c(cc2c1)-c1cc2ccccc2cc1C3(c1ccc2cc(OCC3CO3)ccc2c1)c1ccc2cc(OCC3CO3)ccc2c1
InChIInChI=1S/C47H34O4/c1-3-7-31-23-45-43(21-29(31)5-1)44-22-30-6-2-4-8-32(30)24-46(44)47(45,37-13-9-35-19-39(15-11-33(35)17-37)48-25-41-27-50-41)38-14-10-36-20-40(16-12-34(36)18-38)49-26-42-28-51-42/h1-24,41-42H,25-28H2
InChIKeyAEXJZPKVTUDEAN-UHFFFAOYSA-N
MW662.78 g/mol
LogP10.22
Rot. Bonds8

About 2-[[6-[12-[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxymethyl]oxirane

2-[[6-[12-[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxymethyl]oxirane (PubChem CID 140948259) has the molecular formula C47H34O4 and a molecular weight of 662.78 g/mol. Its IUPAC name is 2-[[6-[12-[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxymethyl]oxirane.

Molecular Properties

Compound Name2-[[6-[12-[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxymethyl]oxirane
PubChem CID140948259
Molecular FormulaC47H34O4
Molecular Weight662.78 g/mol
Exact Mass662.25
IUPAC Name2-[[6-[12-[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxymethyl]oxirane
SMILESc1ccc2cc3c(cc2c1)-c1cc2ccccc2cc1C3(c1ccc2cc(OCC3CO3)ccc2c1)c1ccc2cc(OCC3CO3)ccc2c1
InChIInChI=1S/C47H34O4/c1-3-7-31-23-45-43(21-29(31)5-1)44-22-30-6-2-4-8-32(30)24-46(44)47(45,37-13-9-35-19-39(15-11-33(35)17-37)48-25-41-27-50-41)38-14-10-36-20-40(16-12-34(36)18-38)49-26-42-28-51-42/h1-24,41-42H,25-28H2
InChIKeyAEXJZPKVTUDEAN-UHFFFAOYSA-N
XLogP10.22
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.78
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[[6-[12-[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxymethyl]oxirane with MolForge

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Related Compounds

2-[[6-[9,18,18,27,27-pentakis[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenyl]naphthalen-2-yl]oxymethyl]oxirane
CID 89491365
(2S)-2-(naphthalen-2-yloxymethyl)oxirane
CID 726163
2-[2-[4-[11-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]benzo[b]fluoren-11-yl]phenoxy]ethoxymethyl]oxirane;2-[[4-[11-[4-(oxiran-2-ylmethoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]methyl]oxirane
CID 164953696
2-[[6-[12-[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]naphthalen-2-yl]oxymethyl]oxirane;2-[[6-[12-[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl]naphthalen-2-yl]oxymethyl]oxirane;2-[[6-[12-[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaenyl]naphthalen-2-yl]oxymethyl]oxirane;2-[[6-[11-[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]benzo[b]fluoren-11-yl]naphthalen-2-yl]oxymethyl]thiirane;2-[[6-[12-[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxymethyl]thiirane
CID 159101774
2-[[9-[4-(cyclopropylmethoxy)phenyl]-9-phenylfluoren-2-yl]oxymethyl]oxirane
CID 178028893
2-[[4-[9-[4-(cyclopropylmethoxy)phenyl]fluoren-9-yl]phenoxy]methyl]oxirane
CID 88858743
2-[[6-[12-[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]naphthalen-2-yl]oxymethyl]thiirane;2-[[6-[12-[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl]naphthalen-2-yl]oxymethyl]thiirane;2-[[6-[12-[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaenyl]naphthalen-2-yl]oxymethyl]thiirane
CID 161473446
10,10-bis(6-ethenoxynaphthalen-2-yl)-9H-anthracene;9,9-bis(6-ethenoxynaphthalen-2-yl)thioxanthene;9,9-bis(6-ethenoxynaphthalen-2-yl)xanthene;9,9-bis[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]xanthene;2-[[6-[9-[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]-10H-anthracen-9-yl]naphthalen-2-yl]oxymethyl]oxirane
CID 160778239
2-[[(2R)-1-methyl-6-[9-[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]fluoren-9-yl]-1,2-dihydronaphthalen-2-yl]oxy]oxetane
CID 170263549
2-[[4-[9-[4-[2-(oxiran-2-yl)ethoxy]phenyl]fluoren-9-yl]phenoxy]methyl]oxirane
CID 178028891
naphthalene-2,6-diol;2-[[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxymethyl]oxirane
CID 167603505
9,9-bis[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]xanthene
CID 137456468

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[12-[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxymethyl]oxirane?
The IUPAC name of 2-[[6-[12-[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxymethyl]oxirane (CID 140948259) is 2-[[6-[12-[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxymethyl]oxirane.
What is the SMILES notation for 2-[[6-[12-[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxymethyl]oxirane?
The canonical SMILES for 2-[[6-[12-[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxymethyl]oxirane is c1ccc2cc3c(cc2c1)-c1cc2ccccc2cc1C3(c1ccc2cc(OCC3CO3)ccc2c1)c1ccc2cc(OCC3CO3)ccc2c1.
What is the InChIKey of 2-[[6-[12-[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxymethyl]oxirane?
The InChIKey is AEXJZPKVTUDEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34O4/c1-3-7-31-23-45-43(21-29(31)5-1)44-22-30-6-2-4-8-32(30)24-46(44)47(45,37-13-9-35-19-39(15-11-33(35)17-37)48-25-41-27-50-41)38-14-10-36-20-40(16-12-34(36)18-38)49-26-42-28-51-42/h1-24,41-42H,25-28H2.
What are the key properties of 2-[[6-[12-[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxymethyl]oxirane?
2-[[6-[12-[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxymethyl]oxirane has a molecular weight of 662.78 g/mol, XLogP of 10.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[12-[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]naphthalen-2-yl]oxymethyl]oxirane is sourced from PubChem (CID 140948259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).