(2R,3S,4aS,10aR)-3-ethenyl-2-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one

C20H32O3 — CID 100932618

IUPAC(2R,3S,4aS,10aR)-3-ethenyl-2-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
SMILESC=C[C@]1(C)O[C@@]2(C)CCC3C(C)(C)C(=O)CC[C@@]3(C)C2C[C@H]1O
InChIInChI=1S/C20H32O3/c1-7-19(5)16(22)12-14-18(4)10-9-15(21)17(2,3)13(18)8-11-20(14,6)23-19/h7,13-14,16,22H,1,8-12H2,2-6H3/t13?,14?,16-,18-,19+,20+/m1/s1
InChIKeyVSMKYPBOBHOBMP-CHXJZZDUSA-N
MW320.47 g/mol
LogP3.89
Rot. Bonds1

About (2R,3S,4aS,10aR)-3-ethenyl-2-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one

(2R,3S,4aS,10aR)-3-ethenyl-2-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one (PubChem CID 100932618) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (2R,3S,4aS,10aR)-3-ethenyl-2-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one.

Molecular Properties

Compound Name(2R,3S,4aS,10aR)-3-ethenyl-2-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
PubChem CID100932618
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(2R,3S,4aS,10aR)-3-ethenyl-2-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
SMILESC=C[C@]1(C)O[C@@]2(C)CCC3C(C)(C)C(=O)CC[C@@]3(C)C2C[C@H]1O
InChIInChI=1S/C20H32O3/c1-7-19(5)16(22)12-14-18(4)10-9-15(21)17(2,3)13(18)8-11-20(14,6)23-19/h7,13-14,16,22H,1,8-12H2,2-6H3/t13?,14?,16-,18-,19+,20+/m1/s1
InChIKeyVSMKYPBOBHOBMP-CHXJZZDUSA-N
XLogP3.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3S,4aS,10aR)-3-ethenyl-2-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one with MolForge

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Related Compounds

(3S,4aS,6aR,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
CID 100918282
(2R,3S,4aR,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-2-ol
CID 14240412
(3R,4aS,6aS,10aR,10bR)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
CID 162877431
(4aS,4bR,6S,7R,10aS)-7-ethenyl-6-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one
CID 163030361
[(2R,3S,4aS,6aR,8R,10aR,10bS)-2-acetyloxy-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] acetate
CID 162857863
(3aS,5aR,9aR,9bS)-3-acetyl-2-hydroxy-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-7-one
CID 146166911
(5S)-5-[(3S,3aR,5aR,9aR)-3a,6,6,9a-tetramethyl-7-oxo-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-5-methyloxolan-2-one
CID 122473556
(4aR,4bR,7S,9S,10aS)-7-ethenyl-9-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one
CID 162895238
(1S,4R,9S,10R,12R,13S,16S)-16-hydroxy-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-6,15-dione
CID 23412577
(5R,8R,9R,10R,13R,14R,17S)-12-hydroxy-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154790186
(6aS,11aS,11bS)-7,9-dihydroxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one
CID 122432095
[(1R,2R,4S,9R,10S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 156620293

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4aS,10aR)-3-ethenyl-2-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one?
The IUPAC name of (2R,3S,4aS,10aR)-3-ethenyl-2-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one (CID 100932618) is (2R,3S,4aS,10aR)-3-ethenyl-2-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one.
What is the SMILES notation for (2R,3S,4aS,10aR)-3-ethenyl-2-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one?
The canonical SMILES for (2R,3S,4aS,10aR)-3-ethenyl-2-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one is C=C[C@]1(C)O[C@@]2(C)CCC3C(C)(C)C(=O)CC[C@@]3(C)C2C[C@H]1O.
What is the InChIKey of (2R,3S,4aS,10aR)-3-ethenyl-2-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one?
The InChIKey is VSMKYPBOBHOBMP-CHXJZZDUSA-N. The full InChI is InChI=1S/C20H32O3/c1-7-19(5)16(22)12-14-18(4)10-9-15(21)17(2,3)13(18)8-11-20(14,6)23-19/h7,13-14,16,22H,1,8-12H2,2-6H3/t13?,14?,16-,18-,19+,20+/m1/s1.
What are the key properties of (2R,3S,4aS,10aR)-3-ethenyl-2-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one?
(2R,3S,4aS,10aR)-3-ethenyl-2-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one has a molecular weight of 320.47 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4aS,10aR)-3-ethenyl-2-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one is sourced from PubChem (CID 100932618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).