[(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 2,4-dimethylfuran-3-carboxylate

C30H40O7 — CID 130235536

IUPAC[(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 2,4-dimethylfuran-3-carboxylate
SMILESCC1=CC23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1OC(=O)c1c(C)coc1C)C(C)(C)[C@@H](C)CC3C
InChIInChI=1S/C30H40O7/c1-15-12-29-18(4)10-17(3)27(6,7)21(23(29)31)11-20-14-35-28(8,9)37-25(20)30(29,33)24(15)36-26(32)22-16(2)13-34-19(22)5/h11-13,17-18,21,24-25,33H,10,14H2,1-9H3/t17-,18?,21+,24-,25+,29?,30+/m0/s1
InChIKeyCEKKRBMMMYYZBX-OJGVYAMJSA-N
MW512.64 g/mol
LogP5.08
Rot. Bonds2

About [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 2,4-dimethylfuran-3-carboxylate

[(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 2,4-dimethylfuran-3-carboxylate (PubChem CID 130235536) has the molecular formula C30H40O7 and a molecular weight of 512.64 g/mol. Its IUPAC name is [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 2,4-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 2,4-dimethylfuran-3-carboxylate
PubChem CID130235536
Molecular FormulaC30H40O7
Molecular Weight512.64 g/mol
Exact Mass512.28
IUPAC Name[(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 2,4-dimethylfuran-3-carboxylate
SMILESCC1=CC23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1OC(=O)c1c(C)coc1C)C(C)(C)[C@@H](C)CC3C
InChIInChI=1S/C30H40O7/c1-15-12-29-18(4)10-17(3)27(6,7)21(23(29)31)11-20-14-35-28(8,9)37-25(20)30(29,33)24(15)36-26(32)22-16(2)13-34-19(22)5/h11-13,17-18,21,24-25,33H,10,14H2,1-9H3/t17-,18?,21+,24-,25+,29?,30+/m0/s1
InChIKeyCEKKRBMMMYYZBX-OJGVYAMJSA-N
XLogP5.08
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 2,4-dimethylfuran-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 2,4-dimethylfuran-3-carboxylate?
The IUPAC name of [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 2,4-dimethylfuran-3-carboxylate (CID 130235536) is [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 2,4-dimethylfuran-3-carboxylate.
What is the SMILES notation for [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 2,4-dimethylfuran-3-carboxylate?
The canonical SMILES for [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 2,4-dimethylfuran-3-carboxylate is CC1=CC23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1OC(=O)c1c(C)coc1C)C(C)(C)[C@@H](C)CC3C.
What is the InChIKey of [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 2,4-dimethylfuran-3-carboxylate?
The InChIKey is CEKKRBMMMYYZBX-OJGVYAMJSA-N. The full InChI is InChI=1S/C30H40O7/c1-15-12-29-18(4)10-17(3)27(6,7)21(23(29)31)11-20-14-35-28(8,9)37-25(20)30(29,33)24(15)36-26(32)22-16(2)13-34-19(22)5/h11-13,17-18,21,24-25,33H,10,14H2,1-9H3/t17-,18?,21+,24-,25+,29?,30+/m0/s1.
What are the key properties of [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 2,4-dimethylfuran-3-carboxylate?
[(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 2,4-dimethylfuran-3-carboxylate has a molecular weight of 512.64 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 2,4-dimethylfuran-3-carboxylate is sourced from PubChem (CID 130235536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).