(4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-4-ol

C21H30O2 — CID 5319391

IUPAC(4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-4-ol
SMILESCOc1c(C(C)C)cc2c(c1O)[C@@]1(C)CCCC(C)(C)C1C=C2
InChIInChI=1S/C21H30O2/c1-13(2)15-12-14-8-9-16-20(3,4)10-7-11-21(16,5)17(14)18(22)19(15)23-6/h8-9,12-13,16,22H,7,10-11H2,1-6H3/t16?,21-/m0/s1
InChIKeyQSVFHUPTMSJXTL-MRNPHLECSA-N
MW314.47 g/mol
LogP5.64
Rot. Bonds2

About (4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-4-ol

(4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-4-ol (PubChem CID 5319391) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-4-ol.

Molecular Properties

Compound Name(4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-4-ol
PubChem CID5319391
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-4-ol
SMILESCOc1c(C(C)C)cc2c(c1O)[C@@]1(C)CCCC(C)(C)C1C=C2
InChIInChI=1S/C21H30O2/c1-13(2)15-12-14-8-9-16-20(3,4)10-7-11-21(16,5)17(14)18(22)19(15)23-6/h8-9,12-13,16,22H,7,10-11H2,1-6H3/t16?,21-/m0/s1
InChIKeyQSVFHUPTMSJXTL-MRNPHLECSA-N
XLogP5.64
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-4a-carboxylic acid
CID 101257727
(4bS,8aR,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol
CID 162899516
(4bR,8aS,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol
CID 162899517
3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9-diol
CID 74376445
(4bS,8aS)-3-hydroxy-4-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one
CID 169218692
(4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene
CID 10934481
8-(aminomethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-ol
CID 142041469
methyl (1S,4aS,10aR)-5-hydroxy-8-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 10904845
2-[[(4bS,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]oxane-3,4,5-triol
CID 163049871
acetic acid;(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol
CID 170851321
(4aS,9R,9aS)-5,8,9-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluorene-9-carbaldehyde
CID 11314461
4b,7,8,8-tetramethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-ol
CID 162853466

Frequently Asked Questions

What is the IUPAC name of (4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-4-ol?
The IUPAC name of (4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-4-ol (CID 5319391) is (4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-4-ol.
What is the SMILES notation for (4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-4-ol?
The canonical SMILES for (4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-4-ol is COc1c(C(C)C)cc2c(c1O)[C@@]1(C)CCCC(C)(C)C1C=C2.
What is the InChIKey of (4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-4-ol?
The InChIKey is QSVFHUPTMSJXTL-MRNPHLECSA-N. The full InChI is InChI=1S/C21H30O2/c1-13(2)15-12-14-8-9-16-20(3,4)10-7-11-21(16,5)17(14)18(22)19(15)23-6/h8-9,12-13,16,22H,7,10-11H2,1-6H3/t16?,21-/m0/s1.
What are the key properties of (4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-4-ol?
(4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-4-ol has a molecular weight of 314.47 g/mol, XLogP of 5.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-4-ol is sourced from PubChem (CID 5319391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).