(4aR,5S,6S)-6-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one

C15H22O2 — CID 163018861

IUPAC(4aR,5S,6S)-6-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@H](O)[C@H]2C
InChIInChI=1S/C15H22O2/c1-9(2)12-8-15(4)10(3)13(16)6-5-11(15)7-14(12)17/h7,10,13,16H,5-6,8H2,1-4H3/t10-,13+,15-/m1/s1
InChIKeyTVDMUSYVWJLIDK-RIEGTJTDSA-N
MW234.34 g/mol
LogP3.02
Rot. Bonds

About (4aR,5S,6S)-6-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one

(4aR,5S,6S)-6-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 163018861) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4aR,5S,6S)-6-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(4aR,5S,6S)-6-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID163018861
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(4aR,5S,6S)-6-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@H](O)[C@H]2C
InChIInChI=1S/C15H22O2/c1-9(2)12-8-15(4)10(3)13(16)6-5-11(15)7-14(12)17/h7,10,13,16H,5-6,8H2,1-4H3/t10-,13+,15-/m1/s1
InChIKeyTVDMUSYVWJLIDK-RIEGTJTDSA-N
XLogP3.02
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 ≤ 53.02
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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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,6S)-6-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (4aR,5S,6S)-6-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 163018861) is (4aR,5S,6S)-6-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one.
What is the SMILES notation for (4aR,5S,6S)-6-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (4aR,5S,6S)-6-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one is CC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@H](O)[C@H]2C.
What is the InChIKey of (4aR,5S,6S)-6-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The InChIKey is TVDMUSYVWJLIDK-RIEGTJTDSA-N. The full InChI is InChI=1S/C15H22O2/c1-9(2)12-8-15(4)10(3)13(16)6-5-11(15)7-14(12)17/h7,10,13,16H,5-6,8H2,1-4H3/t10-,13+,15-/m1/s1.
What are the key properties of (4aR,5S,6S)-6-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
(4aR,5S,6S)-6-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,6S)-6-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 163018861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).