(4bR,8aR)-4b,8,8-trimethyl-3-phenylmethoxy-5,6,7,8a,9,10-hexahydrophenanthren-2-ol

C24H30O2 — CID 638504

IUPAC(4bR,8aR)-4b,8,8-trimethyl-3-phenylmethoxy-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
SMILESCC1(C)CCC[C@@]2(C)c3cc(OCc4ccccc4)c(O)cc3CC[C@H]12
InChIInChI=1S/C24H30O2/c1-23(2)12-7-13-24(3)19-15-21(26-16-17-8-5-4-6-9-17)20(25)14-18(19)10-11-22(23)24/h4-6,8-9,14-15,22,25H,7,10-13,16H2,1-3H3/t22-,24+/m1/s1
InChIKeyZRADIGZVMZYRSY-VWNXMTODSA-N
MW350.50 g/mol
LogP6.00
Rot. Bonds3

About (4bR,8aR)-4b,8,8-trimethyl-3-phenylmethoxy-5,6,7,8a,9,10-hexahydrophenanthren-2-ol

(4bR,8aR)-4b,8,8-trimethyl-3-phenylmethoxy-5,6,7,8a,9,10-hexahydrophenanthren-2-ol (PubChem CID 638504) has the molecular formula C24H30O2 and a molecular weight of 350.50 g/mol. Its IUPAC name is (4bR,8aR)-4b,8,8-trimethyl-3-phenylmethoxy-5,6,7,8a,9,10-hexahydrophenanthren-2-ol.

Molecular Properties

Compound Name(4bR,8aR)-4b,8,8-trimethyl-3-phenylmethoxy-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
PubChem CID638504
Molecular FormulaC24H30O2
Molecular Weight350.50 g/mol
Exact Mass350.22
IUPAC Name(4bR,8aR)-4b,8,8-trimethyl-3-phenylmethoxy-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
SMILESCC1(C)CCC[C@@]2(C)c3cc(OCc4ccccc4)c(O)cc3CC[C@H]12
InChIInChI=1S/C24H30O2/c1-23(2)12-7-13-24(3)19-15-21(26-16-17-8-5-4-6-9-17)20(25)14-18(19)10-11-22(23)24/h4-6,8-9,14-15,22,25H,7,10-13,16H2,1-3H3/t22-,24+/m1/s1
InChIKeyZRADIGZVMZYRSY-VWNXMTODSA-N
XLogP6.00
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4bR,8aR)-4b,8,8-trimethyl-3-phenylmethoxy-5,6,7,8a,9,10-hexahydrophenanthren-2-ol with MolForge

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Related Compounds

(4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol
CID 24746671
(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 15870443
(4bS,8aS)-2,4b,8,8-tetramethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 10515391
methyl (1S)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 175611597
6-phenylmethoxy-2,3-dihydro-1H-inden-5-ol
CID 13059019
(4bR,8aR)-4b,8,8-trimethyl-2-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 10541071
benzyl 6-[(4b,8-dimethyl-8-phenylmethoxycarbonyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)oxy]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;6-[(8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)oxy]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 158678126
(2,3,4,5,6-pentafluorophenyl) (1S,4aS,10aR)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 140948335
(4bS,8aS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-1-ol
CID 11075693
(4bR,8aR)-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 163016901
(1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 146256490
(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-2-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 10135750

Frequently Asked Questions

What is the IUPAC name of (4bR,8aR)-4b,8,8-trimethyl-3-phenylmethoxy-5,6,7,8a,9,10-hexahydrophenanthren-2-ol?
The IUPAC name of (4bR,8aR)-4b,8,8-trimethyl-3-phenylmethoxy-5,6,7,8a,9,10-hexahydrophenanthren-2-ol (CID 638504) is (4bR,8aR)-4b,8,8-trimethyl-3-phenylmethoxy-5,6,7,8a,9,10-hexahydrophenanthren-2-ol.
What is the SMILES notation for (4bR,8aR)-4b,8,8-trimethyl-3-phenylmethoxy-5,6,7,8a,9,10-hexahydrophenanthren-2-ol?
The canonical SMILES for (4bR,8aR)-4b,8,8-trimethyl-3-phenylmethoxy-5,6,7,8a,9,10-hexahydrophenanthren-2-ol is CC1(C)CCC[C@@]2(C)c3cc(OCc4ccccc4)c(O)cc3CC[C@H]12.
What is the InChIKey of (4bR,8aR)-4b,8,8-trimethyl-3-phenylmethoxy-5,6,7,8a,9,10-hexahydrophenanthren-2-ol?
The InChIKey is ZRADIGZVMZYRSY-VWNXMTODSA-N. The full InChI is InChI=1S/C24H30O2/c1-23(2)12-7-13-24(3)19-15-21(26-16-17-8-5-4-6-9-17)20(25)14-18(19)10-11-22(23)24/h4-6,8-9,14-15,22,25H,7,10-13,16H2,1-3H3/t22-,24+/m1/s1.
What are the key properties of (4bR,8aR)-4b,8,8-trimethyl-3-phenylmethoxy-5,6,7,8a,9,10-hexahydrophenanthren-2-ol?
(4bR,8aR)-4b,8,8-trimethyl-3-phenylmethoxy-5,6,7,8a,9,10-hexahydrophenanthren-2-ol has a molecular weight of 350.50 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR,8aR)-4b,8,8-trimethyl-3-phenylmethoxy-5,6,7,8a,9,10-hexahydrophenanthren-2-ol is sourced from PubChem (CID 638504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).