[(2R,4aS,5S,8aR)-5-hydroxy-8-methyl-2-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate

C17H26O3 — CID 14890309

IUPAC[(2R,4aS,5S,8aR)-5-hydroxy-8-methyl-2-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate
SMILESC=C(C)[C@@H]1CC[C@@]2(COC(C)=O)[C@H](C1)C(C)=CC[C@@H]2O
InChIInChI=1S/C17H26O3/c1-11(2)14-7-8-17(10-20-13(4)18)15(9-14)12(3)5-6-16(17)19/h5,14-16,19H,1,6-10H2,2-4H3/t14-,15-,16+,17-/m1/s1
InChIKeyBUYXIXTTWJYHPK-WCXIOVBPSA-N
MW278.39 g/mol
LogP3.24
Rot. Bonds3

About [(2R,4aS,5S,8aR)-5-hydroxy-8-methyl-2-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate

[(2R,4aS,5S,8aR)-5-hydroxy-8-methyl-2-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate (PubChem CID 14890309) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(2R,4aS,5S,8aR)-5-hydroxy-8-methyl-2-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,4aS,5S,8aR)-5-hydroxy-8-methyl-2-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate
PubChem CID14890309
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(2R,4aS,5S,8aR)-5-hydroxy-8-methyl-2-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate
SMILESC=C(C)[C@@H]1CC[C@@]2(COC(C)=O)[C@H](C1)C(C)=CC[C@@H]2O
InChIInChI=1S/C17H26O3/c1-11(2)14-7-8-17(10-20-13(4)18)15(9-14)12(3)5-6-16(17)19/h5,14-16,19H,1,6-10H2,2-4H3/t14-,15-,16+,17-/m1/s1
InChIKeyBUYXIXTTWJYHPK-WCXIOVBPSA-N
XLogP3.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [(2R,4aS,5S,8aR)-5-hydroxy-8-methyl-2-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate?
The IUPAC name of [(2R,4aS,5S,8aR)-5-hydroxy-8-methyl-2-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate (CID 14890309) is [(2R,4aS,5S,8aR)-5-hydroxy-8-methyl-2-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate.
What is the SMILES notation for [(2R,4aS,5S,8aR)-5-hydroxy-8-methyl-2-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate?
The canonical SMILES for [(2R,4aS,5S,8aR)-5-hydroxy-8-methyl-2-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate is C=C(C)[C@@H]1CC[C@@]2(COC(C)=O)[C@H](C1)C(C)=CC[C@@H]2O.
What is the InChIKey of [(2R,4aS,5S,8aR)-5-hydroxy-8-methyl-2-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate?
The InChIKey is BUYXIXTTWJYHPK-WCXIOVBPSA-N. The full InChI is InChI=1S/C17H26O3/c1-11(2)14-7-8-17(10-20-13(4)18)15(9-14)12(3)5-6-16(17)19/h5,14-16,19H,1,6-10H2,2-4H3/t14-,15-,16+,17-/m1/s1.
What are the key properties of [(2R,4aS,5S,8aR)-5-hydroxy-8-methyl-2-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate?
[(2R,4aS,5S,8aR)-5-hydroxy-8-methyl-2-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate has a molecular weight of 278.39 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,5S,8aR)-5-hydroxy-8-methyl-2-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate is sourced from PubChem (CID 14890309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).