acetic acid;10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol

C23H34O4 — CID 71436782

IUPACacetic acid;10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol
SMILESCC(=O)O.COC1=CC2C(C)(C)CCCC2(C)c2ccc(O)c(C(C)C)c21
InChIInChI=1S/C21H30O2.C2H4O2/c1-13(2)18-15(22)9-8-14-19(18)16(23-6)12-17-20(3,4)10-7-11-21(14,17)5;1-2(3)4/h8-9,12-13,17,22H,7,10-11H2,1-6H3;1H3,(H,3,4)
InChIKeyBCJCQLNHXBJOKN-UHFFFAOYSA-N
MW374.52 g/mol
LogP5.69
Rot. Bonds2

About acetic acid;10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol

acetic acid;10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol (PubChem CID 71436782) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is acetic acid;10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol.

Molecular Properties

Compound Nameacetic acid;10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol
PubChem CID71436782
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Nameacetic acid;10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol
SMILESCC(=O)O.COC1=CC2C(C)(C)CCCC2(C)c2ccc(O)c(C(C)C)c21
InChIInChI=1S/C21H30O2.C2H4O2/c1-13(2)18-15(22)9-8-14-19(18)16(23-6)12-17-20(3,4)10-7-11-21(14,17)5;1-2(3)4/h8-9,12-13,17,22H,7,10-11H2,1-6H3;1H3,(H,3,4)
InChIKeyBCJCQLNHXBJOKN-UHFFFAOYSA-N
XLogP5.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze acetic acid;10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol with MolForge

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Related Compounds

acetic acid;(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol
CID 170851321
acetic acid;7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
CID 71438247
methyl (1R,4aS,10aR)-9-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate
CID 22296388
(1S,4aS,9S,10aR)-7,9-dihydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 25156901
methyl (1R,4aR)-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 59314625
(4bR,8S)-8-(hydroxymethyl)-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
CID 16757961
(4bR,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
CID 163188379
(4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene
CID 10934481
(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
(4aS)-8-bromo-7-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 134962714
1,4a-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylic acid
CID 19793637
(4bS,8aR)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-1,3,9-triol
CID 163007863

Frequently Asked Questions

What is the IUPAC name of acetic acid;10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol?
The IUPAC name of acetic acid;10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol (CID 71436782) is acetic acid;10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol.
What is the SMILES notation for acetic acid;10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol?
The canonical SMILES for acetic acid;10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol is CC(=O)O.COC1=CC2C(C)(C)CCCC2(C)c2ccc(O)c(C(C)C)c21.
What is the InChIKey of acetic acid;10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol?
The InChIKey is BCJCQLNHXBJOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2.C2H4O2/c1-13(2)18-15(22)9-8-14-19(18)16(23-6)12-17-20(3,4)10-7-11-21(14,17)5;1-2(3)4/h8-9,12-13,17,22H,7,10-11H2,1-6H3;1H3,(H,3,4).
What are the key properties of acetic acid;10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol?
acetic acid;10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol has a molecular weight of 374.52 g/mol, XLogP of 5.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol is sourced from PubChem (CID 71436782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).