(4aR,7R,8aR)-8a-hydroxy-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one

C14H22O2 — CID 13062540

IUPAC(4aR,7R,8aR)-8a-hydroxy-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESC=C(C)[C@@H]1CC[C@]2(C)CCC(=O)C[C@]2(O)C1
InChIInChI=1S/C14H22O2/c1-10(2)11-4-6-13(3)7-5-12(15)9-14(13,16)8-11/h11,16H,1,4-9H2,2-3H3/t11-,13-,14-/m1/s1
InChIKeyIPKALXMMEORCDC-MRVWCRGKSA-N
MW222.33 g/mol
LogP2.85
Rot. Bonds1

About (4aR,7R,8aR)-8a-hydroxy-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one

(4aR,7R,8aR)-8a-hydroxy-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one (PubChem CID 13062540) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (4aR,7R,8aR)-8a-hydroxy-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4aR,7R,8aR)-8a-hydroxy-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
PubChem CID13062540
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(4aR,7R,8aR)-8a-hydroxy-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESC=C(C)[C@@H]1CC[C@]2(C)CCC(=O)C[C@]2(O)C1
InChIInChI=1S/C14H22O2/c1-10(2)11-4-6-13(3)7-5-12(15)9-14(13,16)8-11/h11,16H,1,4-9H2,2-3H3/t11-,13-,14-/m1/s1
InChIKeyIPKALXMMEORCDC-MRVWCRGKSA-N
XLogP2.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,7R,8aR)-8a-hydroxy-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (4aR,7R,8aR)-8a-hydroxy-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one (CID 13062540) is (4aR,7R,8aR)-8a-hydroxy-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (4aR,7R,8aR)-8a-hydroxy-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (4aR,7R,8aR)-8a-hydroxy-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one is C=C(C)[C@@H]1CC[C@]2(C)CCC(=O)C[C@]2(O)C1.
What is the InChIKey of (4aR,7R,8aR)-8a-hydroxy-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
The InChIKey is IPKALXMMEORCDC-MRVWCRGKSA-N. The full InChI is InChI=1S/C14H22O2/c1-10(2)11-4-6-13(3)7-5-12(15)9-14(13,16)8-11/h11,16H,1,4-9H2,2-3H3/t11-,13-,14-/m1/s1.
What are the key properties of (4aR,7R,8aR)-8a-hydroxy-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
(4aR,7R,8aR)-8a-hydroxy-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one has a molecular weight of 222.33 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,8aR)-8a-hydroxy-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 13062540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).