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

C16H26O3 — CID 139588399

IUPAC1-[(1S,2S,4aR,6S,8aS)-6-(hydroxymethyl)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one
SMILESC[C@H]1C=C[C@H]2C[C@@H](CO)CC[C@@H]2[C@@]1(C)C(=O)CCO
InChIInChI=1S/C16H26O3/c1-11-3-5-13-9-12(10-18)4-6-14(13)16(11,2)15(19)7-8-17/h3,5,11-14,17-18H,4,6-10H2,1-2H3/t11-,12-,13-,14-,16-/m0/s1
InChIKeyVWJYVZMBUDAVGY-YGJAXBLXSA-N
MW266.38 g/mol
LogP2.17
Rot. Bonds4

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

1-[(1S,2S,4aR,6S,8aS)-6-(hydroxymethyl)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one (PubChem CID 139588399) 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-(hydroxymethyl)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[(1S,2S,4aR,6S,8aS)-6-(hydroxymethyl)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one
PubChem CID139588399
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name1-[(1S,2S,4aR,6S,8aS)-6-(hydroxymethyl)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one
SMILESC[C@H]1C=C[C@H]2C[C@@H](CO)CC[C@@H]2[C@@]1(C)C(=O)CCO
InChIInChI=1S/C16H26O3/c1-11-3-5-13-9-12(10-18)4-6-14(13)16(11,2)15(19)7-8-17/h3,5,11-14,17-18H,4,6-10H2,1-2H3/t11-,12-,13-,14-,16-/m0/s1
InChIKeyVWJYVZMBUDAVGY-YGJAXBLXSA-N
XLogP2.17
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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,6S,8aS)-6-(hydroxymethyl)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one?
The IUPAC name of 1-[(1S,2S,4aR,6S,8aS)-6-(hydroxymethyl)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one (CID 139588399) is 1-[(1S,2S,4aR,6S,8aS)-6-(hydroxymethyl)-1,2-dimethyl-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,6S,8aS)-6-(hydroxymethyl)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 1-[(1S,2S,4aR,6S,8aS)-6-(hydroxymethyl)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one is C[C@H]1C=C[C@H]2C[C@@H](CO)CC[C@@H]2[C@@]1(C)C(=O)CCO.
What is the InChIKey of 1-[(1S,2S,4aR,6S,8aS)-6-(hydroxymethyl)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one?
The InChIKey is VWJYVZMBUDAVGY-YGJAXBLXSA-N. The full InChI is InChI=1S/C16H26O3/c1-11-3-5-13-9-12(10-18)4-6-14(13)16(11,2)15(19)7-8-17/h3,5,11-14,17-18H,4,6-10H2,1-2H3/t11-,12-,13-,14-,16-/m0/s1.
What are the key properties of 1-[(1S,2S,4aR,6S,8aS)-6-(hydroxymethyl)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one?
1-[(1S,2S,4aR,6S,8aS)-6-(hydroxymethyl)-1,2-dimethyl-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, 4 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-(hydroxymethyl)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 139588399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).