(1R,2R,4R,6S,7S,9R,10R,11R)-6-(furan-3-yl)-9,17-dihydroxy-12-methoxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-16-ene-14,18-dione

C27H34O7 — CID 71297195

IUPAC(1R,2R,4R,6S,7S,9R,10R,11R)-6-(furan-3-yl)-9,17-dihydroxy-12-methoxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-16-ene-14,18-dione
SMILESCOC1CC(=O)C(C)(C)C2=C(O)C(=O)[C@]3(C)[C@H]([C@H](O)C[C@@]4(C)[C@H](c5ccoc5)C[C@H]5O[C@]543)[C@]21C
InChIInChI=1S/C27H34O7/c1-23(2)16(29)10-17(32-6)25(4)20-15(28)11-24(3)14(13-7-8-33-12-13)9-18-27(24,34-18)26(20,5)22(31)19(30)21(23)25/h7-8,12,14-15,17-18,20,28,30H,9-11H2,1-6H3/t14-,15+,17?,18+,20+,24-,25+,26-,27+/m0/s1
InChIKeyASAORVRABQSVMG-LNIVHQMCSA-N
MW470.56 g/mol
LogP3.71
Rot. Bonds2

About (1R,2R,4R,6S,7S,9R,10R,11R)-6-(furan-3-yl)-9,17-dihydroxy-12-methoxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-16-ene-14,18-dione

(1R,2R,4R,6S,7S,9R,10R,11R)-6-(furan-3-yl)-9,17-dihydroxy-12-methoxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-16-ene-14,18-dione (PubChem CID 71297195) has the molecular formula C27H34O7 and a molecular weight of 470.56 g/mol. Its IUPAC name is (1R,2R,4R,6S,7S,9R,10R,11R)-6-(furan-3-yl)-9,17-dihydroxy-12-methoxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-16-ene-14,18-dione.

Molecular Properties

Compound Name(1R,2R,4R,6S,7S,9R,10R,11R)-6-(furan-3-yl)-9,17-dihydroxy-12-methoxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-16-ene-14,18-dione
PubChem CID71297195
Molecular FormulaC27H34O7
Molecular Weight470.56 g/mol
Exact Mass470.23
IUPAC Name(1R,2R,4R,6S,7S,9R,10R,11R)-6-(furan-3-yl)-9,17-dihydroxy-12-methoxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-16-ene-14,18-dione
SMILESCOC1CC(=O)C(C)(C)C2=C(O)C(=O)[C@]3(C)[C@H]([C@H](O)C[C@@]4(C)[C@H](c5ccoc5)C[C@H]5O[C@]543)[C@]21C
InChIInChI=1S/C27H34O7/c1-23(2)16(29)10-17(32-6)25(4)20-15(28)11-24(3)14(13-7-8-33-12-13)9-18-27(24,34-18)26(20,5)22(31)19(30)21(23)25/h7-8,12,14-15,17-18,20,28,30H,9-11H2,1-6H3/t14-,15+,17?,18+,20+,24-,25+,26-,27+/m0/s1
InChIKeyASAORVRABQSVMG-LNIVHQMCSA-N
XLogP3.71
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2R,4R,6S,7S,9R,10R,11R)-6-(furan-3-yl)-9,17-dihydroxy-12-methoxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-16-ene-14,18-dione with MolForge

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Related Compounds

(1R,2S,4S,6S,7S,9R,10R,11R)-6-(furan-3-yl)-9,17-dihydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione
CID 163038993
(1R,2R,7S,10S,11R)-6-(furan-3-yl)-9,17-dihydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione
CID 129316567
[(1S,2S,4R,7S,11R)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-9-yl] acetate
CID 16757920
(1R,2R,7S,10R,11R)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione
CID 154790325
[(1R,2R,4R,6S,7S,9R,10R,11R)-6-(furan-3-yl)-17-methoxy-1,7,11,15,15-pentamethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-9-yl] acetate
CID 71297197
[7-(furan-3-yl)-1,6,12,17-tetramethyl-20-oxo-3,10,15-trioxaheptacyclo[12.6.1.02,4.02,12.06,11.09,11.017,21]henicos-18-en-13-yl] 2-methylpropanoate
CID 163066868
(1R,2S,5S,6S,8S,10S,11S,12S,13R,16R,20S)-6-(furan-3-yl)-12-hydroxy-1,5,11,16-tetramethyl-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icos-17-en-19-one
CID 132516272
16-(furan-3-yl)-9-hydroxy-2,7,7,11,17-pentamethyl-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-ene-5,10-dione
CID 3501312
(1R,2R,4S,7S,8S,10S,11R,12R,13S,16R)-7-(furan-3-yl)-10,13-dihydroxy-1,8,12,13,15,15-hexamethyl-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecane-5,18-dione
CID 38351506
6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-14-one
CID 126500263
(1S,2S,7R,13S,14S,16R,19R,20R)-19-(furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docos-10-ene-5,12,17-trione
CID 154827876
(1R,2S,4R,7S,8R,10R,11R,12S,13S,18S)-7-(furan-3-yl)-10,13-dihydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione
CID 124870856

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,6S,7S,9R,10R,11R)-6-(furan-3-yl)-9,17-dihydroxy-12-methoxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-16-ene-14,18-dione?
The IUPAC name of (1R,2R,4R,6S,7S,9R,10R,11R)-6-(furan-3-yl)-9,17-dihydroxy-12-methoxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-16-ene-14,18-dione (CID 71297195) is (1R,2R,4R,6S,7S,9R,10R,11R)-6-(furan-3-yl)-9,17-dihydroxy-12-methoxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-16-ene-14,18-dione.
What is the SMILES notation for (1R,2R,4R,6S,7S,9R,10R,11R)-6-(furan-3-yl)-9,17-dihydroxy-12-methoxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-16-ene-14,18-dione?
The canonical SMILES for (1R,2R,4R,6S,7S,9R,10R,11R)-6-(furan-3-yl)-9,17-dihydroxy-12-methoxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-16-ene-14,18-dione is COC1CC(=O)C(C)(C)C2=C(O)C(=O)[C@]3(C)[C@H]([C@H](O)C[C@@]4(C)[C@H](c5ccoc5)C[C@H]5O[C@]543)[C@]21C.
What is the InChIKey of (1R,2R,4R,6S,7S,9R,10R,11R)-6-(furan-3-yl)-9,17-dihydroxy-12-methoxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-16-ene-14,18-dione?
The InChIKey is ASAORVRABQSVMG-LNIVHQMCSA-N. The full InChI is InChI=1S/C27H34O7/c1-23(2)16(29)10-17(32-6)25(4)20-15(28)11-24(3)14(13-7-8-33-12-13)9-18-27(24,34-18)26(20,5)22(31)19(30)21(23)25/h7-8,12,14-15,17-18,20,28,30H,9-11H2,1-6H3/t14-,15+,17?,18+,20+,24-,25+,26-,27+/m0/s1.
What are the key properties of (1R,2R,4R,6S,7S,9R,10R,11R)-6-(furan-3-yl)-9,17-dihydroxy-12-methoxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-16-ene-14,18-dione?
(1R,2R,4R,6S,7S,9R,10R,11R)-6-(furan-3-yl)-9,17-dihydroxy-12-methoxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-16-ene-14,18-dione has a molecular weight of 470.56 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,6S,7S,9R,10R,11R)-6-(furan-3-yl)-9,17-dihydroxy-12-methoxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-16-ene-14,18-dione is sourced from PubChem (CID 71297195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).