(4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6,7,12-octahydrobenzo[a]anthracene-8,11-diol

C21H28O2 — CID 11347494

IUPAC(4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6,7,12-octahydrobenzo[a]anthracene-8,11-diol
SMILESCC1(C)CCC[C@@]2(C)C3=C(CC[C@H]12)Cc1c(O)ccc(O)c1C3
InChIInChI=1S/C21H28O2/c1-20(2)9-4-10-21(3)16-12-15-14(17(22)6-7-18(15)23)11-13(16)5-8-19(20)21/h6-7,19,22-23H,4-5,8-12H2,1-3H3/t19-,21+/m1/s1
InChIKeyNHTHXPBSHRINPL-CTNGQTDRSA-N
MW312.45 g/mol
LogP5.12
Rot. Bonds

About (4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6,7,12-octahydrobenzo[a]anthracene-8,11-diol

(4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6,7,12-octahydrobenzo[a]anthracene-8,11-diol (PubChem CID 11347494) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6,7,12-octahydrobenzo[a]anthracene-8,11-diol.

Molecular Properties

Compound Name(4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6,7,12-octahydrobenzo[a]anthracene-8,11-diol
PubChem CID11347494
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6,7,12-octahydrobenzo[a]anthracene-8,11-diol
SMILESCC1(C)CCC[C@@]2(C)C3=C(CC[C@H]12)Cc1c(O)ccc(O)c1C3
InChIInChI=1S/C21H28O2/c1-20(2)9-4-10-21(3)16-12-15-14(17(22)6-7-18(15)23)11-13(16)5-8-19(20)21/h6-7,19,22-23H,4-5,8-12H2,1-3H3/t19-,21+/m1/s1
InChIKeyNHTHXPBSHRINPL-CTNGQTDRSA-N
XLogP5.12
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4bS,8aS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-1-ol
CID 11075693
1-[(4bS)-4b,8,8-trimethyl-1,4,5,6,7,8a,9,10-octahydrophenanthren-2-yl]ethanol
CID 71577459
(4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol
CID 24746671
2-(4b,8,8-trimethyl-1,2,3,4,5,6,7,8a,9,10-decahydrophenanthren-2-yl)propan-2-ol
CID 162873139
2-(4b,8,8-trimethyl-1,2,3,4,5,6,7,8a,9,10-decahydrophenanthren-2-yl)prop-2-en-1-ol
CID 162990965
(4bS,8aS)-2,4b,8,8-tetramethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 10515391
5,5-dimethyl-6,7,8,9,10,10a-hexahydroanthracene-1,4,8a-triol
CID 586080
(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
(4aS)-8-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 14167541
ethyl 4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxylate
CID 142943737

Frequently Asked Questions

What is the IUPAC name of (4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6,7,12-octahydrobenzo[a]anthracene-8,11-diol?
The IUPAC name of (4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6,7,12-octahydrobenzo[a]anthracene-8,11-diol (CID 11347494) is (4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6,7,12-octahydrobenzo[a]anthracene-8,11-diol.
What is the SMILES notation for (4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6,7,12-octahydrobenzo[a]anthracene-8,11-diol?
The canonical SMILES for (4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6,7,12-octahydrobenzo[a]anthracene-8,11-diol is CC1(C)CCC[C@@]2(C)C3=C(CC[C@H]12)Cc1c(O)ccc(O)c1C3.
What is the InChIKey of (4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6,7,12-octahydrobenzo[a]anthracene-8,11-diol?
The InChIKey is NHTHXPBSHRINPL-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H28O2/c1-20(2)9-4-10-21(3)16-12-15-14(17(22)6-7-18(15)23)11-13(16)5-8-19(20)21/h6-7,19,22-23H,4-5,8-12H2,1-3H3/t19-,21+/m1/s1.
What are the key properties of (4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6,7,12-octahydrobenzo[a]anthracene-8,11-diol?
(4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6,7,12-octahydrobenzo[a]anthracene-8,11-diol has a molecular weight of 312.45 g/mol, XLogP of 5.12, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6,7,12-octahydrobenzo[a]anthracene-8,11-diol is sourced from PubChem (CID 11347494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).