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

C16H26O5 — CID 71528821

IUPAC1-[(1R,2R,4aS,6S,8S,8aS)-2,4a,8-trihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl]-3-hydroxypropan-1-one
SMILESC[C@H]1C[C@H](O)[C@H]2[C@@](O)(C=C[C@@](C)(O)[C@]2(C)C(=O)CCO)C1
InChIInChI=1S/C16H26O5/c1-10-8-11(18)13-15(3,12(19)4-7-17)14(2,20)5-6-16(13,21)9-10/h5-6,10-11,13,17-18,20-21H,4,7-9H2,1-3H3/t10-,11-,13+,14+,15+,16+/m0/s1
InChIKeyXLPZAZKGKJAESI-MTBPCUBESA-N
MW298.38 g/mol
LogP0.40
Rot. Bonds3

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

1-[(1R,2R,4aS,6S,8S,8aS)-2,4a,8-trihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl]-3-hydroxypropan-1-one (PubChem CID 71528821) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-[(1R,2R,4aS,6S,8S,8aS)-2,4a,8-trihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[(1R,2R,4aS,6S,8S,8aS)-2,4a,8-trihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl]-3-hydroxypropan-1-one
PubChem CID71528821
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name1-[(1R,2R,4aS,6S,8S,8aS)-2,4a,8-trihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl]-3-hydroxypropan-1-one
SMILESC[C@H]1C[C@H](O)[C@H]2[C@@](O)(C=C[C@@](C)(O)[C@]2(C)C(=O)CCO)C1
InChIInChI=1S/C16H26O5/c1-10-8-11(18)13-15(3,12(19)4-7-17)14(2,20)5-6-16(13,21)9-10/h5-6,10-11,13,17-18,20-21H,4,7-9H2,1-3H3/t10-,11-,13+,14+,15+,16+/m0/s1
InChIKeyXLPZAZKGKJAESI-MTBPCUBESA-N
XLogP0.40
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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,2R,4aS,6S,8S,8aS)-2,4a,8-trihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl]-3-hydroxypropan-1-one?
The IUPAC name of 1-[(1R,2R,4aS,6S,8S,8aS)-2,4a,8-trihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl]-3-hydroxypropan-1-one (CID 71528821) is 1-[(1R,2R,4aS,6S,8S,8aS)-2,4a,8-trihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for 1-[(1R,2R,4aS,6S,8S,8aS)-2,4a,8-trihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 1-[(1R,2R,4aS,6S,8S,8aS)-2,4a,8-trihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl]-3-hydroxypropan-1-one is C[C@H]1C[C@H](O)[C@H]2[C@@](O)(C=C[C@@](C)(O)[C@]2(C)C(=O)CCO)C1.
What is the InChIKey of 1-[(1R,2R,4aS,6S,8S,8aS)-2,4a,8-trihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl]-3-hydroxypropan-1-one?
The InChIKey is XLPZAZKGKJAESI-MTBPCUBESA-N. The full InChI is InChI=1S/C16H26O5/c1-10-8-11(18)13-15(3,12(19)4-7-17)14(2,20)5-6-16(13,21)9-10/h5-6,10-11,13,17-18,20-21H,4,7-9H2,1-3H3/t10-,11-,13+,14+,15+,16+/m0/s1.
What are the key properties of 1-[(1R,2R,4aS,6S,8S,8aS)-2,4a,8-trihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl]-3-hydroxypropan-1-one?
1-[(1R,2R,4aS,6S,8S,8aS)-2,4a,8-trihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl]-3-hydroxypropan-1-one has a molecular weight of 298.38 g/mol, XLogP of 0.40, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4aS,6S,8S,8aS)-2,4a,8-trihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 71528821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).