(6R)-6-[(4aR,8aS)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol

C19H30O — CID 57226757

IUPAC(6R)-6-[(4aR,8aS)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol
SMILESC[C@H](CC#CC(C)(C)O)C1=CCC[C@H]2CCCC[C@]12C
InChIInChI=1S/C19H30O/c1-15(9-8-13-18(2,3)20)17-12-7-11-16-10-5-6-14-19(16,17)4/h12,15-16,20H,5-7,9-11,14H2,1-4H3/t15-,16-,19+/m1/s1
InChIKeyPBTQWWGZGKXKPV-MDZRGWNJSA-N
MW274.45 g/mol
LogP4.70
Rot. Bonds2

About (6R)-6-[(4aR,8aS)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol

(6R)-6-[(4aR,8aS)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol (PubChem CID 57226757) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is (6R)-6-[(4aR,8aS)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol.

Molecular Properties

Compound Name(6R)-6-[(4aR,8aS)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol
PubChem CID57226757
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name(6R)-6-[(4aR,8aS)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol
SMILESC[C@H](CC#CC(C)(C)O)C1=CCC[C@H]2CCCC[C@]12C
InChIInChI=1S/C19H30O/c1-15(9-8-13-18(2,3)20)17-12-7-11-16-10-5-6-14-19(16,17)4/h12,15-16,20H,5-7,9-11,14H2,1-4H3/t15-,16-,19+/m1/s1
InChIKeyPBTQWWGZGKXKPV-MDZRGWNJSA-N
XLogP4.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(4aR,8aS)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol?
The IUPAC name of (6R)-6-[(4aR,8aS)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol (CID 57226757) is (6R)-6-[(4aR,8aS)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol.
What is the SMILES notation for (6R)-6-[(4aR,8aS)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol?
The canonical SMILES for (6R)-6-[(4aR,8aS)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol is C[C@H](CC#CC(C)(C)O)C1=CCC[C@H]2CCCC[C@]12C.
What is the InChIKey of (6R)-6-[(4aR,8aS)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol?
The InChIKey is PBTQWWGZGKXKPV-MDZRGWNJSA-N. The full InChI is InChI=1S/C19H30O/c1-15(9-8-13-18(2,3)20)17-12-7-11-16-10-5-6-14-19(16,17)4/h12,15-16,20H,5-7,9-11,14H2,1-4H3/t15-,16-,19+/m1/s1.
What are the key properties of (6R)-6-[(4aR,8aS)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol?
(6R)-6-[(4aR,8aS)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol has a molecular weight of 274.45 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(4aR,8aS)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol is sourced from PubChem (CID 57226757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).