[(4aS,5S,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl acetate

C17H28O3 — CID 10989631

IUPAC[(4aS,5S,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@H]2[C@H](C(C)C)CC[C@](C)(O)[C@H]2CC1
InChIInChI=1S/C17H28O3/c1-11(2)14-7-8-17(4,19)16-6-5-13(9-15(14)16)10-20-12(3)18/h9,11,14-16,19H,5-8,10H2,1-4H3/t14-,15-,16-,17-/m0/s1
InChIKeyXLTDPRQIEUARTG-QAETUUGQSA-N
MW280.41 g/mol
LogP3.32
Rot. Bonds3

About [(4aS,5S,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl acetate

[(4aS,5S,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl acetate (PubChem CID 10989631) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(4aS,5S,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl acetate.

Molecular Properties

Compound Name[(4aS,5S,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl acetate
PubChem CID10989631
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[(4aS,5S,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@H]2[C@H](C(C)C)CC[C@](C)(O)[C@H]2CC1
InChIInChI=1S/C17H28O3/c1-11(2)14-7-8-17(4,19)16-6-5-13(9-15(14)16)10-20-12(3)18/h9,11,14-16,19H,5-8,10H2,1-4H3/t14-,15-,16-,17-/m0/s1
InChIKeyXLTDPRQIEUARTG-QAETUUGQSA-N
XLogP3.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.32
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 [(4aS,5S,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl acetate?
The IUPAC name of [(4aS,5S,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl acetate (CID 10989631) is [(4aS,5S,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl acetate.
What is the SMILES notation for [(4aS,5S,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl acetate?
The canonical SMILES for [(4aS,5S,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl acetate is CC(=O)OCC1=C[C@H]2[C@H](C(C)C)CC[C@](C)(O)[C@H]2CC1.
What is the InChIKey of [(4aS,5S,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl acetate?
The InChIKey is XLTDPRQIEUARTG-QAETUUGQSA-N. The full InChI is InChI=1S/C17H28O3/c1-11(2)14-7-8-17(4,19)16-6-5-13(9-15(14)16)10-20-12(3)18/h9,11,14-16,19H,5-8,10H2,1-4H3/t14-,15-,16-,17-/m0/s1.
What are the key properties of [(4aS,5S,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl acetate?
[(4aS,5S,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl acetate has a molecular weight of 280.41 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5S,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl acetate is sourced from PubChem (CID 10989631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).