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

C16H26O4 — CID 139589844

IUPAC1-[(1R,2S,3R,6S,8aS)-2,3-dihydroxy-1,2,6-trimethyl-3,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one
SMILESC[C@H]1CC[C@H]2C(=C[C@@H](O)[C@@](C)(O)[C@]2(C)C(=O)CCO)C1
InChIInChI=1S/C16H26O4/c1-10-4-5-12-11(8-10)9-14(19)16(3,20)15(12,2)13(18)6-7-17/h9-10,12,14,17,19-20H,4-8H2,1-3H3/t10-,12-,14+,15-,16+/m0/s1
InChIKeyNQFCPVXLNVKFBV-OTJKUPJXSA-N
MW282.38 g/mol
LogP1.43
Rot. Bonds3

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

1-[(1R,2S,3R,6S,8aS)-2,3-dihydroxy-1,2,6-trimethyl-3,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one (PubChem CID 139589844) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-[(1R,2S,3R,6S,8aS)-2,3-dihydroxy-1,2,6-trimethyl-3,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[(1R,2S,3R,6S,8aS)-2,3-dihydroxy-1,2,6-trimethyl-3,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one
PubChem CID139589844
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name1-[(1R,2S,3R,6S,8aS)-2,3-dihydroxy-1,2,6-trimethyl-3,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one
SMILESC[C@H]1CC[C@H]2C(=C[C@@H](O)[C@@](C)(O)[C@]2(C)C(=O)CCO)C1
InChIInChI=1S/C16H26O4/c1-10-4-5-12-11(8-10)9-14(19)16(3,20)15(12,2)13(18)6-7-17/h9-10,12,14,17,19-20H,4-8H2,1-3H3/t10-,12-,14+,15-,16+/m0/s1
InChIKeyNQFCPVXLNVKFBV-OTJKUPJXSA-N
XLogP1.43
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.43
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-[(1R,2S,3R,6S,8aS)-2,3-dihydroxy-1,2,6-trimethyl-3,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one?
The IUPAC name of 1-[(1R,2S,3R,6S,8aS)-2,3-dihydroxy-1,2,6-trimethyl-3,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one (CID 139589844) is 1-[(1R,2S,3R,6S,8aS)-2,3-dihydroxy-1,2,6-trimethyl-3,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for 1-[(1R,2S,3R,6S,8aS)-2,3-dihydroxy-1,2,6-trimethyl-3,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 1-[(1R,2S,3R,6S,8aS)-2,3-dihydroxy-1,2,6-trimethyl-3,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one is C[C@H]1CC[C@H]2C(=C[C@@H](O)[C@@](C)(O)[C@]2(C)C(=O)CCO)C1.
What is the InChIKey of 1-[(1R,2S,3R,6S,8aS)-2,3-dihydroxy-1,2,6-trimethyl-3,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one?
The InChIKey is NQFCPVXLNVKFBV-OTJKUPJXSA-N. The full InChI is InChI=1S/C16H26O4/c1-10-4-5-12-11(8-10)9-14(19)16(3,20)15(12,2)13(18)6-7-17/h9-10,12,14,17,19-20H,4-8H2,1-3H3/t10-,12-,14+,15-,16+/m0/s1.
What are the key properties of 1-[(1R,2S,3R,6S,8aS)-2,3-dihydroxy-1,2,6-trimethyl-3,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one?
1-[(1R,2S,3R,6S,8aS)-2,3-dihydroxy-1,2,6-trimethyl-3,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one has a molecular weight of 282.38 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3R,6S,8aS)-2,3-dihydroxy-1,2,6-trimethyl-3,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 139589844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).