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

C105H78O12 — CID 89491365

About 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

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 (PubChem CID 89491365) has the molecular formula C105H78O12 and a molecular weight of 1531.77 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 89491365
• Molecular Formula: C105H78O12
• Molecular Weight: 1531.77 g/mol
• Exact Mass: 1530.55
• IUPAC Name: 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
• SMILES: c1ccc2c(c1)-c1c(c3c(c4c1C(c1ccc5cc(OCC6CO6)ccc5c1)(c1ccc5cc(OCC6CO6)ccc5c1)c1ccccc1-4)C(c1ccc4cc(OCC5CO5)ccc4c1)(c1ccc4cc(OCC5CO5)ccc4c1)c1ccccc1-3)C2(c1ccc2cc(OCC3CO3)ccc2c1)c1ccc2cc(OCC3CO3)ccc2c1
• InChI: InChI=1S/C105H78O12/c1-4-10-94-91(7-1)97-100(103(94,73-25-13-67-43-79(31-19-61(67)37-73)106-49-85-55-112-85)74-26-14-68-44-80(32-20-62(68)38-74)107-50-86-56-113-86)98-93-9-3-6-12-96(93)105(77-29-17-71-47-83(35-23-65(71)41-77)110-53-89-59-116-89,78-30-18-72-48-84(36-24-66(72)42-78)111-54-90-60-117-90)102(98)99-92-8-2-5-11-95(92)104(101(97)99,75-27-15-69-45-81(33-21-63(69)39-75)108-51-87-57-114-87)76-28-16-70-46-82(34-22-64(70)40-76)109-52-88-58-115-88/h1-48,85-90H,49-60H2
• InChIKey: GXPNXZFEZZLVNN-UHFFFAOYSA-N
• XLogP: 20.36
• TPSA: 130.56 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1531.77
LogP ≤ 5	20.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is c1ccc2c(c1)-c1c(c3c(c4c1C(c1ccc5cc(OCC6CO6)ccc5c1)(c1ccc5cc(OCC6CO6)ccc5c1)c1ccccc1-4)C(c1ccc4cc(OCC5CO5)ccc4c1)(c1ccc4cc(OCC5CO5)ccc4c1)c1ccccc1-3)C2(c1ccc2cc(OCC3CO3)ccc2c1)c1ccc2cc(OCC3CO3)ccc2c1.

What is the InChIKey of 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?

The InChIKey is GXPNXZFEZZLVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H78O12/c1-4-10-94-91(7-1)97-100(103(94,73-25-13-67-43-79(31-19-61(67)37-73)106-49-85-55-112-85)74-26-14-68-44-80(32-20-62(68)38-74)107-50-86-56-113-86)98-93-9-3-6-12-96(93)105(77-29-17-71-47-83(35-23-65(71)41-77)110-53-89-59-116-89,78-30-18-72-48-84(36-24-66(72)42-78)111-54-90-60-117-90)102(98)99-92-8-2-5-11-95(92)104(101(97)99,75-27-15-69-45-81(33-21-63(69)39-75)108-51-87-57-114-87)76-28-16-70-46-82(34-22-64(70)40-76)109-52-88-58-115-88/h1-48,85-90H,49-60H2.

What are the key properties of 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?

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 has a molecular weight of 1531.77 g/mol, XLogP of 20.36, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 89491365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).