(1aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,6,7-tetrahydro-1H-cyclopropa[a]naphthalen-4-one

C15H22O2 — CID 91750064

IUPAC(1aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,6,7-tetrahydro-1H-cyclopropa[a]naphthalen-4-one
SMILESCC1(C)C[C@H]2C[C@@]2(C)C2=C1C(=O)[C@@](C)(O)CC2
InChIInChI=1S/C15H22O2/c1-13(2)7-9-8-14(9,3)10-5-6-15(4,17)12(16)11(10)13/h9,17H,5-8H2,1-4H3/t9-,14+,15-/m0/s1
InChIKeyQDNBEGKPBFOPJU-AMFBXLIHSA-N
MW234.34 g/mol
LogP2.85
Rot. Bonds

About (1aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,6,7-tetrahydro-1H-cyclopropa[a]naphthalen-4-one

(1aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,6,7-tetrahydro-1H-cyclopropa[a]naphthalen-4-one (PubChem CID 91750064) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,6,7-tetrahydro-1H-cyclopropa[a]naphthalen-4-one.

Molecular Properties

Compound Name(1aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,6,7-tetrahydro-1H-cyclopropa[a]naphthalen-4-one
PubChem CID91750064
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,6,7-tetrahydro-1H-cyclopropa[a]naphthalen-4-one
SMILESCC1(C)C[C@H]2C[C@@]2(C)C2=C1C(=O)[C@@](C)(O)CC2
InChIInChI=1S/C15H22O2/c1-13(2)7-9-8-14(9,3)10-5-6-15(4,17)12(16)11(10)13/h9,17H,5-8H2,1-4H3/t9-,14+,15-/m0/s1
InChIKeyQDNBEGKPBFOPJU-AMFBXLIHSA-N
XLogP2.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,6,7-tetrahydro-1H-cyclopropa[a]naphthalen-4-one with MolForge

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Related Compounds

7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 5086419
Carissone
CID 11770473
alpha-Carissanol
CID 131751811
Swartzianin C
CID 10421550
(-)-(7S,10S)-7-hydroxyeudesm-4-en-6-one
CID 91750135
(4alpha,10beta)-4,10-Dihydroxy cadin-1(6)-en-5-one
CID 101434798
(4aR,5S)-1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one
CID 52917992
(4aR,5S)-1-Hydroxy-4a,5-dimethyl-3-(propan-2-ylidene)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one
CID 75953513
(2S,4aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-4,5,6,7-tetrahydro-3H-naphthalen-1-one
CID 102179892
(4aR,7S)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 124300457
(2S,4aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,5,6-tetrahydronaphthalene-1,7-dione
CID 145953613
(+)-1,2-Didehydro-9-hydroxy-aristlone
CID 139590781

Frequently Asked Questions

What is the IUPAC name of (1aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,6,7-tetrahydro-1H-cyclopropa[a]naphthalen-4-one?
The IUPAC name of (1aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,6,7-tetrahydro-1H-cyclopropa[a]naphthalen-4-one (CID 91750064) is (1aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,6,7-tetrahydro-1H-cyclopropa[a]naphthalen-4-one.
What is the SMILES notation for (1aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,6,7-tetrahydro-1H-cyclopropa[a]naphthalen-4-one?
The canonical SMILES for (1aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,6,7-tetrahydro-1H-cyclopropa[a]naphthalen-4-one is CC1(C)C[C@H]2C[C@@]2(C)C2=C1C(=O)[C@@](C)(O)CC2.
What is the InChIKey of (1aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,6,7-tetrahydro-1H-cyclopropa[a]naphthalen-4-one?
The InChIKey is QDNBEGKPBFOPJU-AMFBXLIHSA-N. The full InChI is InChI=1S/C15H22O2/c1-13(2)7-9-8-14(9,3)10-5-6-15(4,17)12(16)11(10)13/h9,17H,5-8H2,1-4H3/t9-,14+,15-/m0/s1.
What are the key properties of (1aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,6,7-tetrahydro-1H-cyclopropa[a]naphthalen-4-one?
(1aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,6,7-tetrahydro-1H-cyclopropa[a]naphthalen-4-one has a molecular weight of 234.34 g/mol, XLogP of 2.85, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,6,7-tetrahydro-1H-cyclopropa[a]naphthalen-4-one is sourced from PubChem (CID 91750064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).