[3-[1-hydroxy-2-[2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]ethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate

C34H46O7 — CID 131753123

IUPAC[3-[1-hydroxy-2-[2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]ethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate
SMILESCC1(C)CCCC2(C)C1CCC1(C)C(CC(O)C3=CC(=O)OC3OC(=O)/C=C/c3ccccc3)C(O)(CO)CCC21
InChIInChI=1S/C34H46O7/c1-31(2)15-8-16-32(3)25(31)13-17-33(4)26(32)14-18-34(39,21-35)27(33)20-24(36)23-19-29(38)41-30(23)40-28(37)12-11-22-9-6-5-7-10-22/h5-7,9-12,19,24-27,30,35-36,39H,8,13-18,20-21H2,1-4H3/b12-11+
InChIKeySXPHINZZVYORPV-VAWYXSNFSA-N
MW566.74 g/mol
LogP5.19
Rot. Bonds7

About [3-[1-hydroxy-2-[2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]ethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate

[3-[1-hydroxy-2-[2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]ethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate (PubChem CID 131753123) has the molecular formula C34H46O7 and a molecular weight of 566.74 g/mol. Its IUPAC name is [3-[1-hydroxy-2-[2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]ethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[3-[1-hydroxy-2-[2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]ethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate
PubChem CID131753123
Molecular FormulaC34H46O7
Molecular Weight566.74 g/mol
Exact Mass566.32
IUPAC Name[3-[1-hydroxy-2-[2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]ethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate
SMILESCC1(C)CCCC2(C)C1CCC1(C)C(CC(O)C3=CC(=O)OC3OC(=O)/C=C/c3ccccc3)C(O)(CO)CCC21
InChIInChI=1S/C34H46O7/c1-31(2)15-8-16-32(3)25(31)13-17-33(4)26(32)14-18-34(39,21-35)27(33)20-24(36)23-19-29(38)41-30(23)40-28(37)12-11-22-9-6-5-7-10-22/h5-7,9-12,19,24-27,30,35-36,39H,8,13-18,20-21H2,1-4H3/b12-11+
InChIKeySXPHINZZVYORPV-VAWYXSNFSA-N
XLogP5.19
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-[1-hydroxy-2-[2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]ethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[1-hydroxy-2-[2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]ethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [3-[1-hydroxy-2-[2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]ethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate (CID 131753123) is [3-[1-hydroxy-2-[2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]ethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [3-[1-hydroxy-2-[2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]ethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [3-[1-hydroxy-2-[2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]ethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate is CC1(C)CCCC2(C)C1CCC1(C)C(CC(O)C3=CC(=O)OC3OC(=O)/C=C/c3ccccc3)C(O)(CO)CCC21.
What is the InChIKey of [3-[1-hydroxy-2-[2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]ethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is SXPHINZZVYORPV-VAWYXSNFSA-N. The full InChI is InChI=1S/C34H46O7/c1-31(2)15-8-16-32(3)25(31)13-17-33(4)26(32)14-18-34(39,21-35)27(33)20-24(36)23-19-29(38)41-30(23)40-28(37)12-11-22-9-6-5-7-10-22/h5-7,9-12,19,24-27,30,35-36,39H,8,13-18,20-21H2,1-4H3/b12-11+.
What are the key properties of [3-[1-hydroxy-2-[2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]ethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate?
[3-[1-hydroxy-2-[2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]ethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 566.74 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-hydroxy-2-[2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]ethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 131753123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).