(4aR,5S)-1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6-dihydro-4H-naphthalen-2-one

C15H20O2 — CID 58587141

IUPAC(4aR,5S)-1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6-dihydro-4H-naphthalen-2-one
SMILESCC(C)=C1C[C@@]2(C)C(=C(O)C1=O)C=CC[C@@H]2C
InChIInChI=1S/C15H20O2/c1-9(2)11-8-15(4)10(3)6-5-7-12(15)14(17)13(11)16/h5,7,10,17H,6,8H2,1-4H3/t10-,15+/m0/s1
InChIKeyIRTXMQLWUFCOHH-ZUZCIYMTSA-N
MW232.32 g/mol
LogP3.71
Rot. Bonds

About (4aR,5S)-1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6-dihydro-4H-naphthalen-2-one

(4aR,5S)-1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6-dihydro-4H-naphthalen-2-one (PubChem CID 58587141) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (4aR,5S)-1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6-dihydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(4aR,5S)-1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6-dihydro-4H-naphthalen-2-one
PubChem CID58587141
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(4aR,5S)-1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6-dihydro-4H-naphthalen-2-one
SMILESCC(C)=C1C[C@@]2(C)C(=C(O)C1=O)C=CC[C@@H]2C
InChIInChI=1S/C15H20O2/c1-9(2)11-8-15(4)10(3)6-5-7-12(15)14(17)13(11)16/h5,7,10,17H,6,8H2,1-4H3/t10-,15+/m0/s1
InChIKeyIRTXMQLWUFCOHH-ZUZCIYMTSA-N
XLogP3.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Hydroxy-2-((1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-5-pentyl-2,5-cyclohexadiene-1,4-dione
CID 11393311
Taxodione
CID 73588
Avarone A
CID 452329
Periconianone B
CID 102231299
3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
CID 44567043
4-Hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione
CID 275527
Incarvilone A
CID 70686503
Mansonone S
CID 21589522
(4aR)-5-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione
CID 56659752
Dendryphiellin H
CID 139590019
(2S)-2-ethenyl-10-hydroxy-2,8,8-trimethyl-1,5,6,7-tetrahydrophenanthrene-3,9-dione
CID 155525805
4-Hydroxyandrosta-4,6-diene-3,17-dione
CID 18599509

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6-dihydro-4H-naphthalen-2-one?
The IUPAC name of (4aR,5S)-1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6-dihydro-4H-naphthalen-2-one (CID 58587141) is (4aR,5S)-1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6-dihydro-4H-naphthalen-2-one.
What is the SMILES notation for (4aR,5S)-1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6-dihydro-4H-naphthalen-2-one?
The canonical SMILES for (4aR,5S)-1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6-dihydro-4H-naphthalen-2-one is CC(C)=C1C[C@@]2(C)C(=C(O)C1=O)C=CC[C@@H]2C.
What is the InChIKey of (4aR,5S)-1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6-dihydro-4H-naphthalen-2-one?
The InChIKey is IRTXMQLWUFCOHH-ZUZCIYMTSA-N. The full InChI is InChI=1S/C15H20O2/c1-9(2)11-8-15(4)10(3)6-5-7-12(15)14(17)13(11)16/h5,7,10,17H,6,8H2,1-4H3/t10-,15+/m0/s1.
What are the key properties of (4aR,5S)-1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6-dihydro-4H-naphthalen-2-one?
(4aR,5S)-1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6-dihydro-4H-naphthalen-2-one has a molecular weight of 232.32 g/mol, XLogP of 3.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6-dihydro-4H-naphthalen-2-one is sourced from PubChem (CID 58587141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).