(4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol

C17H24O2 — CID 24746671

IUPAC(4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol
SMILESCC1(C)CCC[C@]2(C)c3cc(O)c(O)cc3CCC12
InChIInChI=1S/C17H24O2/c1-16(2)7-4-8-17(3)12-10-14(19)13(18)9-11(12)5-6-15(16)17/h9-10,15,18-19H,4-8H2,1-3H3/t15?,17-/m1/s1
InChIKeyKXJMADAZFTXYKB-OMOCHNIRSA-N
MW260.38 g/mol
LogP4.13
Rot. Bonds

About (4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol

(4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol (PubChem CID 24746671) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is (4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol.

Molecular Properties

Compound Name(4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol
PubChem CID24746671
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name(4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol
SMILESCC1(C)CCC[C@]2(C)c3cc(O)c(O)cc3CCC12
InChIInChI=1S/C17H24O2/c1-16(2)7-4-8-17(3)12-10-14(19)13(18)9-11(12)5-6-15(16)17/h9-10,15,18-19H,4-8H2,1-3H3/t15?,17-/m1/s1
InChIKeyKXJMADAZFTXYKB-OMOCHNIRSA-N
XLogP4.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(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)-4b,8,8-trimethyl-2-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 10541071
(4bR,8aR)-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 163016901
(4bR,8aR)-4b,8,8-trimethyl-3-phenylmethoxy-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
CID 638504
(4bS,8aS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-1-ol
CID 11075693
(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
[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] hexadecanoate
CID 118717337
(1R,4aS,10aS)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 7067256
(1S,4aR,10aS)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 6919428
(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 11870257

Frequently Asked Questions

What is the IUPAC name of (4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol?
The IUPAC name of (4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol (CID 24746671) is (4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol.
What is the SMILES notation for (4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol?
The canonical SMILES for (4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol is CC1(C)CCC[C@]2(C)c3cc(O)c(O)cc3CCC12.
What is the InChIKey of (4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol?
The InChIKey is KXJMADAZFTXYKB-OMOCHNIRSA-N. The full InChI is InChI=1S/C17H24O2/c1-16(2)7-4-8-17(3)12-10-14(19)13(18)9-11(12)5-6-15(16)17/h9-10,15,18-19H,4-8H2,1-3H3/t15?,17-/m1/s1.
What are the key properties of (4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol?
(4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol has a molecular weight of 260.38 g/mol, XLogP of 4.13, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol is sourced from PubChem (CID 24746671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).