(5S)-5-hydroxy-6,6,11-trimethyl-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-1(13),2,9(14),11-tetraen-4-one

C20H26O2 — CID 163093447

IUPAC(5S)-5-hydroxy-6,6,11-trimethyl-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-1(13),2,9(14),11-tetraen-4-one
SMILESCC1=CC=C2C=C(C(C)C)C(=O)[C@@]3(O)C2=C(CCC3(C)C)C1
InChIInChI=1S/C20H26O2/c1-12(2)16-11-14-7-6-13(3)10-15-8-9-19(4,5)20(22,17(14)15)18(16)21/h6-7,11-12,22H,8-10H2,1-5H3/t20-/m0/s1
InChIKeyUDAMKGHKZTVCKK-FQEVSTJZSA-N
MW298.43 g/mol
LogP4.28
Rot. Bonds1

About (5S)-5-hydroxy-6,6,11-trimethyl-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-1(13),2,9(14),11-tetraen-4-one

(5S)-5-hydroxy-6,6,11-trimethyl-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-1(13),2,9(14),11-tetraen-4-one (PubChem CID 163093447) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (5S)-5-hydroxy-6,6,11-trimethyl-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-1(13),2,9(14),11-tetraen-4-one.

Molecular Properties

Compound Name(5S)-5-hydroxy-6,6,11-trimethyl-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-1(13),2,9(14),11-tetraen-4-one
PubChem CID163093447
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(5S)-5-hydroxy-6,6,11-trimethyl-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-1(13),2,9(14),11-tetraen-4-one
SMILESCC1=CC=C2C=C(C(C)C)C(=O)[C@@]3(O)C2=C(CCC3(C)C)C1
InChIInChI=1S/C20H26O2/c1-12(2)16-11-14-7-6-13(3)10-15-8-9-19(4,5)20(22,17(14)15)18(16)21/h6-7,11-12,22H,8-10H2,1-5H3/t20-/m0/s1
InChIKeyUDAMKGHKZTVCKK-FQEVSTJZSA-N
XLogP4.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5S)-5-hydroxy-6,6,11-trimethyl-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-1(13),2,9(14),11-tetraen-4-one with MolForge

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Related Compounds

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CID 11393311
5-Hydroxy-5-isopropyl-3,8-dimethyl-7,8-dihydronaphthalene-1,2,6-trione
CID 5275546
Swartzianin D
CID 10036922
Dendryphiellin H
CID 139590019
3-hydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione
CID 44349512
(5R,8R)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-7,8-dihydronaphthalene-1,2,6-trione
CID 10912308
(4bS,8aS,10S)-10-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
CID 14609850
(8S,8aS)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-6,7,8,8a-tetrahydro-1H-azulen-2-one
CID 15380738
(4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-naphthalen-1-one
CID 102519765
(4aR,5S)-1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6-dihydro-4H-naphthalen-2-one
CID 58587141
(4bS,10S)-10-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
CID 171347903
(S)-4,4a-dihydro-5,8-dihydroxy-1,2,4a-trimethyl-7-(2-propenyl)-3,6-phenanthrenedione
CID 2751747

Frequently Asked Questions

What is the IUPAC name of (5S)-5-hydroxy-6,6,11-trimethyl-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-1(13),2,9(14),11-tetraen-4-one?
The IUPAC name of (5S)-5-hydroxy-6,6,11-trimethyl-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-1(13),2,9(14),11-tetraen-4-one (CID 163093447) is (5S)-5-hydroxy-6,6,11-trimethyl-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-1(13),2,9(14),11-tetraen-4-one.
What is the SMILES notation for (5S)-5-hydroxy-6,6,11-trimethyl-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-1(13),2,9(14),11-tetraen-4-one?
The canonical SMILES for (5S)-5-hydroxy-6,6,11-trimethyl-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-1(13),2,9(14),11-tetraen-4-one is CC1=CC=C2C=C(C(C)C)C(=O)[C@@]3(O)C2=C(CCC3(C)C)C1.
What is the InChIKey of (5S)-5-hydroxy-6,6,11-trimethyl-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-1(13),2,9(14),11-tetraen-4-one?
The InChIKey is UDAMKGHKZTVCKK-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H26O2/c1-12(2)16-11-14-7-6-13(3)10-15-8-9-19(4,5)20(22,17(14)15)18(16)21/h6-7,11-12,22H,8-10H2,1-5H3/t20-/m0/s1.
What are the key properties of (5S)-5-hydroxy-6,6,11-trimethyl-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-1(13),2,9(14),11-tetraen-4-one?
(5S)-5-hydroxy-6,6,11-trimethyl-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-1(13),2,9(14),11-tetraen-4-one has a molecular weight of 298.43 g/mol, XLogP of 4.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-hydroxy-6,6,11-trimethyl-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-1(13),2,9(14),11-tetraen-4-one is sourced from PubChem (CID 163093447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).