[(1S,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate

C17H30O3 — CID 135032104

IUPAC[(1S,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C(C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C
InChIInChI=1S/C17H30O3/c1-11-6-7-14-16(3,4)15(19)8-9-17(14,5)13(11)10-20-12(2)18/h11,13-15,19H,6-10H2,1-5H3/t11?,13-,14-,15-,17+/m0/s1
InChIKeyMRVADVNLKNYZCR-DWTMYSLDSA-N
MW282.42 g/mol
LogP3.40
Rot. Bonds2

About [(1S,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate

[(1S,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate (PubChem CID 135032104) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is [(1S,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate
PubChem CID135032104
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name[(1S,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C(C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C
InChIInChI=1S/C17H30O3/c1-11-6-7-14-16(3,4)15(19)8-9-17(14,5)13(11)10-20-12(2)18/h11,13-15,19H,6-10H2,1-5H3/t11?,13-,14-,15-,17+/m0/s1
InChIKeyMRVADVNLKNYZCR-DWTMYSLDSA-N
XLogP3.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate?
The IUPAC name of [(1S,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate (CID 135032104) is [(1S,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate.
What is the SMILES notation for [(1S,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate?
The canonical SMILES for [(1S,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate is CC(=O)OC[C@H]1C(C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C.
What is the InChIKey of [(1S,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate?
The InChIKey is MRVADVNLKNYZCR-DWTMYSLDSA-N. The full InChI is InChI=1S/C17H30O3/c1-11-6-7-14-16(3,4)15(19)8-9-17(14,5)13(11)10-20-12(2)18/h11,13-15,19H,6-10H2,1-5H3/t11?,13-,14-,15-,17+/m0/s1.
What are the key properties of [(1S,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate?
[(1S,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate has a molecular weight of 282.42 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate is sourced from PubChem (CID 135032104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).