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

C16H26O3 — CID 139588227

IUPAC1-[(1S,2S,4aR,5R,6S,8aS)-5-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one
SMILESC[C@H]1CC[C@H]2[C@@H](C=C[C@H](C)[C@]2(C)C(=O)CCO)[C@@H]1O
InChIInChI=1S/C16H26O3/c1-10-4-7-13-12(15(10)19)6-5-11(2)16(13,3)14(18)8-9-17/h5-6,10-13,15,17,19H,4,7-9H2,1-3H3/t10-,11-,12+,13-,15+,16-/m0/s1
InChIKeyQICPCLSKODQDII-RNUZFXTQSA-N
MW266.38 g/mol
LogP2.17
Rot. Bonds3

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

1-[(1S,2S,4aR,5R,6S,8aS)-5-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one (PubChem CID 139588227) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 1-[(1S,2S,4aR,5R,6S,8aS)-5-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[(1S,2S,4aR,5R,6S,8aS)-5-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one
PubChem CID139588227
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name1-[(1S,2S,4aR,5R,6S,8aS)-5-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one
SMILESC[C@H]1CC[C@H]2[C@@H](C=C[C@H](C)[C@]2(C)C(=O)CCO)[C@@H]1O
InChIInChI=1S/C16H26O3/c1-10-4-7-13-12(15(10)19)6-5-11(2)16(13,3)14(18)8-9-17/h5-6,10-13,15,17,19H,4,7-9H2,1-3H3/t10-,11-,12+,13-,15+,16-/m0/s1
InChIKeyQICPCLSKODQDII-RNUZFXTQSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 52
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 1-[(1S,2S,4aR,5R,6S,8aS)-5-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one?
The IUPAC name of 1-[(1S,2S,4aR,5R,6S,8aS)-5-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one (CID 139588227) is 1-[(1S,2S,4aR,5R,6S,8aS)-5-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for 1-[(1S,2S,4aR,5R,6S,8aS)-5-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 1-[(1S,2S,4aR,5R,6S,8aS)-5-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one is C[C@H]1CC[C@H]2[C@@H](C=C[C@H](C)[C@]2(C)C(=O)CCO)[C@@H]1O.
What is the InChIKey of 1-[(1S,2S,4aR,5R,6S,8aS)-5-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one?
The InChIKey is QICPCLSKODQDII-RNUZFXTQSA-N. The full InChI is InChI=1S/C16H26O3/c1-10-4-7-13-12(15(10)19)6-5-11(2)16(13,3)14(18)8-9-17/h5-6,10-13,15,17,19H,4,7-9H2,1-3H3/t10-,11-,12+,13-,15+,16-/m0/s1.
What are the key properties of 1-[(1S,2S,4aR,5R,6S,8aS)-5-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one?
1-[(1S,2S,4aR,5R,6S,8aS)-5-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one has a molecular weight of 266.38 g/mol, XLogP of 2.17, 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,5R,6S,8aS)-5-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 139588227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).