(3R,4aS,5S,10aR,10bR)-3-ethenyl-5-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,8,9,10,10b-hexahydrobenzo[f]chromen-1-one

C20H30O3 — CID 57112847

IUPAC(3R,4aS,5S,10aR,10bR)-3-ethenyl-5-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,8,9,10,10b-hexahydrobenzo[f]chromen-1-one
SMILESC=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](O)C=C1C(C)(C)CCC[C@@]12C
InChIInChI=1S/C20H30O3/c1-7-18(4)12-13(21)16-19(5)10-8-9-17(2,3)14(19)11-15(22)20(16,6)23-18/h7,11,15-16,22H,1,8-10,12H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1
InChIKeyPIHDVRFAXTUEBG-HHUCQEJWSA-N
MW318.46 g/mol
LogP3.81
Rot. Bonds1

About (3R,4aS,5S,10aR,10bR)-3-ethenyl-5-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,8,9,10,10b-hexahydrobenzo[f]chromen-1-one

(3R,4aS,5S,10aR,10bR)-3-ethenyl-5-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,8,9,10,10b-hexahydrobenzo[f]chromen-1-one (PubChem CID 57112847) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (3R,4aS,5S,10aR,10bR)-3-ethenyl-5-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,8,9,10,10b-hexahydrobenzo[f]chromen-1-one.

Molecular Properties

Compound Name(3R,4aS,5S,10aR,10bR)-3-ethenyl-5-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,8,9,10,10b-hexahydrobenzo[f]chromen-1-one
PubChem CID57112847
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(3R,4aS,5S,10aR,10bR)-3-ethenyl-5-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,8,9,10,10b-hexahydrobenzo[f]chromen-1-one
SMILESC=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](O)C=C1C(C)(C)CCC[C@@]12C
InChIInChI=1S/C20H30O3/c1-7-18(4)12-13(21)16-19(5)10-8-9-17(2,3)14(19)11-15(22)20(16,6)23-18/h7,11,15-16,22H,1,8-10,12H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1
InChIKeyPIHDVRFAXTUEBG-HHUCQEJWSA-N
XLogP3.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,4aS,5S,10aR,10bR)-3-ethenyl-5-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,8,9,10,10b-hexahydrobenzo[f]chromen-1-one with MolForge

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Related Compounds

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Peaurantiogriseol E
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Isoversiol A
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Isoversiol B
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Isoversiol C
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Peniciversiol B
CID 146683117
Peniciversiol C
CID 146683118
Aspewentin M
CID 156581821
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CID 163188291

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,5S,10aR,10bR)-3-ethenyl-5-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,8,9,10,10b-hexahydrobenzo[f]chromen-1-one?
The IUPAC name of (3R,4aS,5S,10aR,10bR)-3-ethenyl-5-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,8,9,10,10b-hexahydrobenzo[f]chromen-1-one (CID 57112847) is (3R,4aS,5S,10aR,10bR)-3-ethenyl-5-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,8,9,10,10b-hexahydrobenzo[f]chromen-1-one.
What is the SMILES notation for (3R,4aS,5S,10aR,10bR)-3-ethenyl-5-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,8,9,10,10b-hexahydrobenzo[f]chromen-1-one?
The canonical SMILES for (3R,4aS,5S,10aR,10bR)-3-ethenyl-5-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,8,9,10,10b-hexahydrobenzo[f]chromen-1-one is C=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](O)C=C1C(C)(C)CCC[C@@]12C.
What is the InChIKey of (3R,4aS,5S,10aR,10bR)-3-ethenyl-5-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,8,9,10,10b-hexahydrobenzo[f]chromen-1-one?
The InChIKey is PIHDVRFAXTUEBG-HHUCQEJWSA-N. The full InChI is InChI=1S/C20H30O3/c1-7-18(4)12-13(21)16-19(5)10-8-9-17(2,3)14(19)11-15(22)20(16,6)23-18/h7,11,15-16,22H,1,8-10,12H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1.
What are the key properties of (3R,4aS,5S,10aR,10bR)-3-ethenyl-5-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,8,9,10,10b-hexahydrobenzo[f]chromen-1-one?
(3R,4aS,5S,10aR,10bR)-3-ethenyl-5-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,8,9,10,10b-hexahydrobenzo[f]chromen-1-one has a molecular weight of 318.46 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,5S,10aR,10bR)-3-ethenyl-5-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,8,9,10,10b-hexahydrobenzo[f]chromen-1-one is sourced from PubChem (CID 57112847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).