(2R,4S,6S,7R,10R,14S)-4-ethenyl-10-ethoxy-7,14,17,18,18-pentamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene

C25H40O3 — CID 143448349

IUPAC(2R,4S,6S,7R,10R,14S)-4-ethenyl-10-ethoxy-7,14,17,18,18-pentamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene
SMILESC=C[C@@H]1O[C@@H]2C3=C(C)CC[C@@](C)(CC4C[C@H](OCC)CC[C@@]4(C)[C@@H]2O1)C3(C)C
InChIInChI=1S/C25H40O3/c1-8-19-27-21-20-16(3)10-12-24(6,23(20,4)5)15-17-14-18(26-9-2)11-13-25(17,7)22(21)28-19/h8,17-19,21-22H,1,9-15H2,2-7H3/t17?,18-,19-,21-,22-,24+,25-/m1/s1
InChIKeyKUBPQKRCCLOFFP-USDSMDEZSA-N
MW388.59 g/mol
LogP6.04
Rot. Bonds3

About (2R,4S,6S,7R,10R,14S)-4-ethenyl-10-ethoxy-7,14,17,18,18-pentamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene

(2R,4S,6S,7R,10R,14S)-4-ethenyl-10-ethoxy-7,14,17,18,18-pentamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene (PubChem CID 143448349) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is (2R,4S,6S,7R,10R,14S)-4-ethenyl-10-ethoxy-7,14,17,18,18-pentamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene.

Molecular Properties

Compound Name(2R,4S,6S,7R,10R,14S)-4-ethenyl-10-ethoxy-7,14,17,18,18-pentamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene
PubChem CID143448349
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name(2R,4S,6S,7R,10R,14S)-4-ethenyl-10-ethoxy-7,14,17,18,18-pentamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene
SMILESC=C[C@@H]1O[C@@H]2C3=C(C)CC[C@@](C)(CC4C[C@H](OCC)CC[C@@]4(C)[C@@H]2O1)C3(C)C
InChIInChI=1S/C25H40O3/c1-8-19-27-21-20-16(3)10-12-24(6,23(20,4)5)15-17-14-18(26-9-2)11-13-25(17,7)22(21)28-19/h8,17-19,21-22H,1,9-15H2,2-7H3/t17?,18-,19-,21-,22-,24+,25-/m1/s1
InChIKeyKUBPQKRCCLOFFP-USDSMDEZSA-N
XLogP6.04
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,4S,6S,7R,10R,14S)-4-ethenyl-10-ethoxy-7,14,17,18,18-pentamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene with MolForge

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Related Compounds

(1'S,2'R,7'R,14'S)-16'-(1,3-dioxolan-2-yl)-2'-methylspiro[1,3-dioxolane-2,5'-15-oxatetracyclo[11.2.1.02,7.09,14]hexadeca-9,13(16)-diene]
CID 13691444
(2R,6R,7R,10S,12R,13R,14R,16S)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene-10,16-diol
CID 10993825
(2R,6R,7R,10S,12R,13R,14R,16R)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene-10,16-diol
CID 11133888
(6S)-2-[[(2S,4aR)-4a-methyl-5-[2-(1-methylcyclopentyl)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy]-6-methyloxane
CID 71176508
4-Ethenyl-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-16-ol
CID 123340621
4-Ethenyl-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-16-ol
CID 123786466
(2R,4S,6S,7R,10R,13S,16R)-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-13-olate
CID 143448339
(2R,4S,6S,7R,10R,13R,16R)-4-ethenyl-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-16-ol
CID 143448348
[(2R,4S,6S,7R,11R,14S)-4-ethenyl-7,14,17,18,18-pentamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-11-yl]methanol
CID 143448387
(2R,4S,6S,7R,10R,13R,16R)-4-ethenyl-7,19,20,20-tetramethyl-3,5-dioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-16-ol
CID 145617002
(2R,4S,6S,7R,10R,13R,16S)-4-ethenyl-7,16,19,20,20-pentamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene
CID 147421381
(2R,4S,6S,7R,10R,16R)-4-ethenyl-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-16-ol
CID 148377987

Frequently Asked Questions

What is the IUPAC name of (2R,4S,6S,7R,10R,14S)-4-ethenyl-10-ethoxy-7,14,17,18,18-pentamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene?
The IUPAC name of (2R,4S,6S,7R,10R,14S)-4-ethenyl-10-ethoxy-7,14,17,18,18-pentamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene (CID 143448349) is (2R,4S,6S,7R,10R,14S)-4-ethenyl-10-ethoxy-7,14,17,18,18-pentamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene.
What is the SMILES notation for (2R,4S,6S,7R,10R,14S)-4-ethenyl-10-ethoxy-7,14,17,18,18-pentamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene?
The canonical SMILES for (2R,4S,6S,7R,10R,14S)-4-ethenyl-10-ethoxy-7,14,17,18,18-pentamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene is C=C[C@@H]1O[C@@H]2C3=C(C)CC[C@@](C)(CC4C[C@H](OCC)CC[C@@]4(C)[C@@H]2O1)C3(C)C.
What is the InChIKey of (2R,4S,6S,7R,10R,14S)-4-ethenyl-10-ethoxy-7,14,17,18,18-pentamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene?
The InChIKey is KUBPQKRCCLOFFP-USDSMDEZSA-N. The full InChI is InChI=1S/C25H40O3/c1-8-19-27-21-20-16(3)10-12-24(6,23(20,4)5)15-17-14-18(26-9-2)11-13-25(17,7)22(21)28-19/h8,17-19,21-22H,1,9-15H2,2-7H3/t17?,18-,19-,21-,22-,24+,25-/m1/s1.
What are the key properties of (2R,4S,6S,7R,10R,14S)-4-ethenyl-10-ethoxy-7,14,17,18,18-pentamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene?
(2R,4S,6S,7R,10R,14S)-4-ethenyl-10-ethoxy-7,14,17,18,18-pentamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene has a molecular weight of 388.59 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6S,7R,10R,14S)-4-ethenyl-10-ethoxy-7,14,17,18,18-pentamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene is sourced from PubChem (CID 143448349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).