(4aR,5S)-5-methoxy-2,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ol

C13H22O2 — CID 102439630

IUPAC(4aR,5S)-5-methoxy-2,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ol
SMILESCO[C@H]1CCCC2=CC(C)(O)CC[C@]21C
InChIInChI=1S/C13H22O2/c1-12(14)7-8-13(2)10(9-12)5-4-6-11(13)15-3/h9,11,14H,4-8H2,1-3H3/t11-,12?,13+/m0/s1
InChIKeyHDJRAFNDKLDKJU-IAMFDIQRSA-N
MW210.32 g/mol
LogP2.66
Rot. Bonds1

About (4aR,5S)-5-methoxy-2,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ol

(4aR,5S)-5-methoxy-2,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ol (PubChem CID 102439630) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (4aR,5S)-5-methoxy-2,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ol.

Molecular Properties

Compound Name(4aR,5S)-5-methoxy-2,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ol
PubChem CID102439630
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(4aR,5S)-5-methoxy-2,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ol
SMILESCO[C@H]1CCCC2=CC(C)(O)CC[C@]21C
InChIInChI=1S/C13H22O2/c1-12(14)7-8-13(2)10(9-12)5-4-6-11(13)15-3/h9,11,14H,4-8H2,1-3H3/t11-,12?,13+/m0/s1
InChIKeyHDJRAFNDKLDKJU-IAMFDIQRSA-N
XLogP2.66
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.66
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,5S)-5-methoxy-2,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ol?
The IUPAC name of (4aR,5S)-5-methoxy-2,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ol (CID 102439630) is (4aR,5S)-5-methoxy-2,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ol.
What is the SMILES notation for (4aR,5S)-5-methoxy-2,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ol?
The canonical SMILES for (4aR,5S)-5-methoxy-2,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ol is CO[C@H]1CCCC2=CC(C)(O)CC[C@]21C.
What is the InChIKey of (4aR,5S)-5-methoxy-2,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ol?
The InChIKey is HDJRAFNDKLDKJU-IAMFDIQRSA-N. The full InChI is InChI=1S/C13H22O2/c1-12(14)7-8-13(2)10(9-12)5-4-6-11(13)15-3/h9,11,14H,4-8H2,1-3H3/t11-,12?,13+/m0/s1.
What are the key properties of (4aR,5S)-5-methoxy-2,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ol?
(4aR,5S)-5-methoxy-2,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ol has a molecular weight of 210.32 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-5-methoxy-2,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ol is sourced from PubChem (CID 102439630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).