(4bR,8aR)-4b,8,8-trimethyl-2-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol

C20H28O — CID 10541071

IUPAC(4bR,8aR)-4b,8,8-trimethyl-2-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
SMILESC=C(C)c1cc2c(cc1O)[C@]1(C)CCCC(C)(C)[C@H]1CC2
InChIInChI=1S/C20H28O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-12,18,21H,1,6-10H2,2-5H3/t18-,20+/m1/s1
InChIKeyQOLWDLRRJKMCHE-QUCCMNQESA-N
MW284.44 g/mol
LogP5.46
Rot. Bonds1

About (4bR,8aR)-4b,8,8-trimethyl-2-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol

(4bR,8aR)-4b,8,8-trimethyl-2-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol (PubChem CID 10541071) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is (4bR,8aR)-4b,8,8-trimethyl-2-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol.

Molecular Properties

Compound Name(4bR,8aR)-4b,8,8-trimethyl-2-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
PubChem CID10541071
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name(4bR,8aR)-4b,8,8-trimethyl-2-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
SMILESC=C(C)c1cc2c(cc1O)[C@]1(C)CCCC(C)(C)[C@H]1CC2
InChIInChI=1S/C20H28O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-12,18,21H,1,6-10H2,2-5H3/t18-,20+/m1/s1
InChIKeyQOLWDLRRJKMCHE-QUCCMNQESA-N
XLogP5.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.44
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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)-2,4b,8,8-tetramethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 10515391
(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 15870443
(4bR,8aR)-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 163016901
(4bS,8aS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-1-ol
CID 11075693
(4bR,8aR)-4b,8,8-trimethyl-3-phenylmethoxy-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
CID 638504
(4b,8,8-trimethyl-3-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)oxy-trimethylsilane
CID 91743369
ethyl 4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxylate
CID 142943737
1-(3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-1-yl)ethanone
CID 22297961
[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] hexadecanoate
CID 118717337
1-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone
CID 59078697
(4aR,10aS)-6-hydroxy-7-methoxy-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 23643424

Frequently Asked Questions

What is the IUPAC name of (4bR,8aR)-4b,8,8-trimethyl-2-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol?
The IUPAC name of (4bR,8aR)-4b,8,8-trimethyl-2-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol (CID 10541071) is (4bR,8aR)-4b,8,8-trimethyl-2-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol.
What is the SMILES notation for (4bR,8aR)-4b,8,8-trimethyl-2-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol?
The canonical SMILES for (4bR,8aR)-4b,8,8-trimethyl-2-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol is C=C(C)c1cc2c(cc1O)[C@]1(C)CCCC(C)(C)[C@H]1CC2.
What is the InChIKey of (4bR,8aR)-4b,8,8-trimethyl-2-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol?
The InChIKey is QOLWDLRRJKMCHE-QUCCMNQESA-N. The full InChI is InChI=1S/C20H28O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-12,18,21H,1,6-10H2,2-5H3/t18-,20+/m1/s1.
What are the key properties of (4bR,8aR)-4b,8,8-trimethyl-2-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol?
(4bR,8aR)-4b,8,8-trimethyl-2-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol has a molecular weight of 284.44 g/mol, XLogP of 5.46, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR,8aR)-4b,8,8-trimethyl-2-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol is sourced from PubChem (CID 10541071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).