1-[(1S,2S,4aR,6S,8aS)-6-hydroxy-1,2,6-trimethyl-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one

C16H26O3 — CID 139588090

IUPAC1-[(1S,2S,4aR,6S,8aS)-6-hydroxy-1,2,6-trimethyl-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one
SMILESC[C@H]1C=C[C@H]2C[C@@](C)(O)CC[C@@H]2[C@@]1(C)C(=O)CCO
InChIInChI=1S/C16H26O3/c1-11-4-5-12-10-15(2,19)8-6-13(12)16(11,3)14(18)7-9-17/h4-5,11-13,17,19H,6-10H2,1-3H3/t11-,12-,13-,15-,16-/m0/s1
InChIKeyLUIMBFWYYYLNKF-IICXDKKESA-N
MW266.38 g/mol
LogP2.32
Rot. Bonds3

About 1-[(1S,2S,4aR,6S,8aS)-6-hydroxy-1,2,6-trimethyl-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one

1-[(1S,2S,4aR,6S,8aS)-6-hydroxy-1,2,6-trimethyl-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one (PubChem CID 139588090) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 1-[(1S,2S,4aR,6S,8aS)-6-hydroxy-1,2,6-trimethyl-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[(1S,2S,4aR,6S,8aS)-6-hydroxy-1,2,6-trimethyl-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one
PubChem CID139588090
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name1-[(1S,2S,4aR,6S,8aS)-6-hydroxy-1,2,6-trimethyl-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one
SMILESC[C@H]1C=C[C@H]2C[C@@](C)(O)CC[C@@H]2[C@@]1(C)C(=O)CCO
InChIInChI=1S/C16H26O3/c1-11-4-5-12-10-15(2,19)8-6-13(12)16(11,3)14(18)7-9-17/h4-5,11-13,17,19H,6-10H2,1-3H3/t11-,12-,13-,15-,16-/m0/s1
InChIKeyLUIMBFWYYYLNKF-IICXDKKESA-N
XLogP2.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1S,2S,4aR,6S,8aS)-6-hydroxy-1,2,6-trimethyl-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one with MolForge

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Related Compounds

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CID 139589843
(1R,2R,4aS,4bR,6S,7S,10aS)-7-ethenyl-2,6-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde
CID 11001669

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4aR,6S,8aS)-6-hydroxy-1,2,6-trimethyl-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one?
The IUPAC name of 1-[(1S,2S,4aR,6S,8aS)-6-hydroxy-1,2,6-trimethyl-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one (CID 139588090) is 1-[(1S,2S,4aR,6S,8aS)-6-hydroxy-1,2,6-trimethyl-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for 1-[(1S,2S,4aR,6S,8aS)-6-hydroxy-1,2,6-trimethyl-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 1-[(1S,2S,4aR,6S,8aS)-6-hydroxy-1,2,6-trimethyl-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one is C[C@H]1C=C[C@H]2C[C@@](C)(O)CC[C@@H]2[C@@]1(C)C(=O)CCO.
What is the InChIKey of 1-[(1S,2S,4aR,6S,8aS)-6-hydroxy-1,2,6-trimethyl-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one?
The InChIKey is LUIMBFWYYYLNKF-IICXDKKESA-N. The full InChI is InChI=1S/C16H26O3/c1-11-4-5-12-10-15(2,19)8-6-13(12)16(11,3)14(18)7-9-17/h4-5,11-13,17,19H,6-10H2,1-3H3/t11-,12-,13-,15-,16-/m0/s1.
What are the key properties of 1-[(1S,2S,4aR,6S,8aS)-6-hydroxy-1,2,6-trimethyl-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one?
1-[(1S,2S,4aR,6S,8aS)-6-hydroxy-1,2,6-trimethyl-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one has a molecular weight of 266.38 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4aR,6S,8aS)-6-hydroxy-1,2,6-trimethyl-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 139588090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).