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

C16H26O4 — CID 139583908

IUPAC1-[(1S,2R,4aS,6R,8aS)-2-hydroxy-6-(hydroxymethyl)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one
SMILESC[C@]1(C(=O)CCO)[C@H]2CC[C@@H](CO)C[C@H]2C=C[C@@]1(C)O
InChIInChI=1S/C16H26O4/c1-15(20)7-5-12-9-11(10-18)3-4-13(12)16(15,2)14(19)6-8-17/h5,7,11-13,17-18,20H,3-4,6,8-10H2,1-2H3/t11-,12-,13+,15-,16-/m1/s1
InChIKeyOUZGQMNHNDSUKM-CNRIWFPOSA-N
MW282.38 g/mol
LogP1.29
Rot. Bonds4

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

1-[(1S,2R,4aS,6R,8aS)-2-hydroxy-6-(hydroxymethyl)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one (PubChem CID 139583908) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-[(1S,2R,4aS,6R,8aS)-2-hydroxy-6-(hydroxymethyl)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[(1S,2R,4aS,6R,8aS)-2-hydroxy-6-(hydroxymethyl)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one
PubChem CID139583908
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name1-[(1S,2R,4aS,6R,8aS)-2-hydroxy-6-(hydroxymethyl)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one
SMILESC[C@]1(C(=O)CCO)[C@H]2CC[C@@H](CO)C[C@H]2C=C[C@@]1(C)O
InChIInChI=1S/C16H26O4/c1-15(20)7-5-12-9-11(10-18)3-4-13(12)16(15,2)14(19)6-8-17/h5,7,11-13,17-18,20H,3-4,6,8-10H2,1-2H3/t11-,12-,13+,15-,16-/m1/s1
InChIKeyOUZGQMNHNDSUKM-CNRIWFPOSA-N
XLogP1.29
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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,2R,4aS,6R,8aS)-2-hydroxy-6-(hydroxymethyl)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one?
The IUPAC name of 1-[(1S,2R,4aS,6R,8aS)-2-hydroxy-6-(hydroxymethyl)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one (CID 139583908) is 1-[(1S,2R,4aS,6R,8aS)-2-hydroxy-6-(hydroxymethyl)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for 1-[(1S,2R,4aS,6R,8aS)-2-hydroxy-6-(hydroxymethyl)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 1-[(1S,2R,4aS,6R,8aS)-2-hydroxy-6-(hydroxymethyl)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one is C[C@]1(C(=O)CCO)[C@H]2CC[C@@H](CO)C[C@H]2C=C[C@@]1(C)O.
What is the InChIKey of 1-[(1S,2R,4aS,6R,8aS)-2-hydroxy-6-(hydroxymethyl)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one?
The InChIKey is OUZGQMNHNDSUKM-CNRIWFPOSA-N. The full InChI is InChI=1S/C16H26O4/c1-15(20)7-5-12-9-11(10-18)3-4-13(12)16(15,2)14(19)6-8-17/h5,7,11-13,17-18,20H,3-4,6,8-10H2,1-2H3/t11-,12-,13+,15-,16-/m1/s1.
What are the key properties of 1-[(1S,2R,4aS,6R,8aS)-2-hydroxy-6-(hydroxymethyl)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one?
1-[(1S,2R,4aS,6R,8aS)-2-hydroxy-6-(hydroxymethyl)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one has a molecular weight of 282.38 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4aS,6R,8aS)-2-hydroxy-6-(hydroxymethyl)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 139583908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).