[3-[(1R,2S,3R,4S,4aS,6S,8aS)-2,3,4-trihydroxy-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate

C17H28O6 — CID 132526757

IUPAC[3-[(1R,2S,3R,4S,4aS,6S,8aS)-2,3,4-trihydroxy-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate
SMILESCC(=O)OCCC(=O)[C@@H]1[C@H]2CC[C@H](C)C[C@@H]2[C@H](O)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C17H28O6/c1-9-4-5-11-12(8-9)15(20)16(21)17(3,22)14(11)13(19)6-7-23-10(2)18/h9,11-12,14-16,20-22H,4-8H2,1-3H3/t9-,11-,12-,14-,15-,16+,17-/m0/s1
InChIKeyFVWHCISSWMJCBI-YSOYJNHBSA-N
MW328.41 g/mol
LogP0.66
Rot. Bonds4

About [3-[(1R,2S,3R,4S,4aS,6S,8aS)-2,3,4-trihydroxy-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate

[3-[(1R,2S,3R,4S,4aS,6S,8aS)-2,3,4-trihydroxy-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate (PubChem CID 132526757) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is [3-[(1R,2S,3R,4S,4aS,6S,8aS)-2,3,4-trihydroxy-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate.

Molecular Properties

Compound Name[3-[(1R,2S,3R,4S,4aS,6S,8aS)-2,3,4-trihydroxy-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate
PubChem CID132526757
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name[3-[(1R,2S,3R,4S,4aS,6S,8aS)-2,3,4-trihydroxy-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate
SMILESCC(=O)OCCC(=O)[C@@H]1[C@H]2CC[C@H](C)C[C@@H]2[C@H](O)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C17H28O6/c1-9-4-5-11-12(8-9)15(20)16(21)17(3,22)14(11)13(19)6-7-23-10(2)18/h9,11-12,14-16,20-22H,4-8H2,1-3H3/t9-,11-,12-,14-,15-,16+,17-/m0/s1
InChIKeyFVWHCISSWMJCBI-YSOYJNHBSA-N
XLogP0.66
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [3-[(1R,2S,3R,4S,4aS,6S,8aS)-2,3,4-trihydroxy-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(1R,2S,3R,4S,4aS,6S,8aS)-2,3,4-trihydroxy-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate?
The IUPAC name of [3-[(1R,2S,3R,4S,4aS,6S,8aS)-2,3,4-trihydroxy-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate (CID 132526757) is [3-[(1R,2S,3R,4S,4aS,6S,8aS)-2,3,4-trihydroxy-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate.
What is the SMILES notation for [3-[(1R,2S,3R,4S,4aS,6S,8aS)-2,3,4-trihydroxy-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate?
The canonical SMILES for [3-[(1R,2S,3R,4S,4aS,6S,8aS)-2,3,4-trihydroxy-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate is CC(=O)OCCC(=O)[C@@H]1[C@H]2CC[C@H](C)C[C@@H]2[C@H](O)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of [3-[(1R,2S,3R,4S,4aS,6S,8aS)-2,3,4-trihydroxy-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate?
The InChIKey is FVWHCISSWMJCBI-YSOYJNHBSA-N. The full InChI is InChI=1S/C17H28O6/c1-9-4-5-11-12(8-9)15(20)16(21)17(3,22)14(11)13(19)6-7-23-10(2)18/h9,11-12,14-16,20-22H,4-8H2,1-3H3/t9-,11-,12-,14-,15-,16+,17-/m0/s1.
What are the key properties of [3-[(1R,2S,3R,4S,4aS,6S,8aS)-2,3,4-trihydroxy-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate?
[3-[(1R,2S,3R,4S,4aS,6S,8aS)-2,3,4-trihydroxy-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate has a molecular weight of 328.41 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R,2S,3R,4S,4aS,6S,8aS)-2,3,4-trihydroxy-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate is sourced from PubChem (CID 132526757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).