acetic acid;(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol

C22H32O3 — CID 170851321

IUPACacetic acid;(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol
SMILESCC(=O)O.CC(C)c1c(O)ccc2c1C=C[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C20H28O.C2H4O2/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21;1-2(3)4/h7-10,13,17,21H,6,11-12H2,1-5H3;1H3,(H,3,4)/t17-,20+;/m0./s1
InChIKeyPDZDNNGGQWNSOS-YFUYRHFLSA-N
MW344.50 g/mol
LogP5.72
Rot. Bonds1

About acetic acid;(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol

acetic acid;(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol (PubChem CID 170851321) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is acetic acid;(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol.

Molecular Properties

Compound Nameacetic acid;(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol
PubChem CID170851321
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Nameacetic acid;(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol
SMILESCC(=O)O.CC(C)c1c(O)ccc2c1C=C[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C20H28O.C2H4O2/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21;1-2(3)4/h7-10,13,17,21H,6,11-12H2,1-5H3;1H3,(H,3,4)/t17-,20+;/m0./s1
InChIKeyPDZDNNGGQWNSOS-YFUYRHFLSA-N
XLogP5.72
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

acetic acid;10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol
CID 71436782
(4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene
CID 10934481
(6aS,10aS)-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydrobenzo[f]isochromen-2-one
CID 14219316
1,4a-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylic acid
CID 19793637
acetic acid;7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
CID 71438247
(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
(4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-4a-carboxylic acid
CID 101257727
(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
(4bS,8aR)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-1,3,9-triol
CID 163007863
methyl (1R,4aR)-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 59314625
(4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-4-ol
CID 5319391

Frequently Asked Questions

What is the IUPAC name of acetic acid;(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol?
The IUPAC name of acetic acid;(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol (CID 170851321) is acetic acid;(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol.
What is the SMILES notation for acetic acid;(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol?
The canonical SMILES for acetic acid;(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol is CC(=O)O.CC(C)c1c(O)ccc2c1C=C[C@H]1C(C)(C)CCC[C@]21C.
What is the InChIKey of acetic acid;(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol?
The InChIKey is PDZDNNGGQWNSOS-YFUYRHFLSA-N. The full InChI is InChI=1S/C20H28O.C2H4O2/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21;1-2(3)4/h7-10,13,17,21H,6,11-12H2,1-5H3;1H3,(H,3,4)/t17-,20+;/m0./s1.
What are the key properties of acetic acid;(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol?
acetic acid;(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol has a molecular weight of 344.50 g/mol, XLogP of 5.72, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol is sourced from PubChem (CID 170851321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).