[(2R,3S,4aS,8aR)-3,4a,8a-triacetyloxy-1,2,3,4,5,8-hexahydronaphthalen-2-yl] acetate

C18H24O8 — CID 101237354

IUPAC[(2R,3S,4aS,8aR)-3,4a,8a-triacetyloxy-1,2,3,4,5,8-hexahydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(OC(C)=O)CC=CC[C@@]2(OC(C)=O)C[C@H]1OC(C)=O
InChIInChI=1S/C18H24O8/c1-11(19)23-15-9-17(25-13(3)21)7-5-6-8-18(17,26-14(4)22)10-16(15)24-12(2)20/h5-6,15-16H,7-10H2,1-4H3/t15-,16+,17-,18+
InChIKeyFXQFVKZRAZNDRC-USTZCAOPSA-N
MW368.38 g/mol
LogP1.60
Rot. Bonds4

About [(2R,3S,4aS,8aR)-3,4a,8a-triacetyloxy-1,2,3,4,5,8-hexahydronaphthalen-2-yl] acetate

[(2R,3S,4aS,8aR)-3,4a,8a-triacetyloxy-1,2,3,4,5,8-hexahydronaphthalen-2-yl] acetate (PubChem CID 101237354) has the molecular formula C18H24O8 and a molecular weight of 368.38 g/mol. Its IUPAC name is [(2R,3S,4aS,8aR)-3,4a,8a-triacetyloxy-1,2,3,4,5,8-hexahydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4aS,8aR)-3,4a,8a-triacetyloxy-1,2,3,4,5,8-hexahydronaphthalen-2-yl] acetate
PubChem CID101237354
Molecular FormulaC18H24O8
Molecular Weight368.38 g/mol
Exact Mass368.15
IUPAC Name[(2R,3S,4aS,8aR)-3,4a,8a-triacetyloxy-1,2,3,4,5,8-hexahydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(OC(C)=O)CC=CC[C@@]2(OC(C)=O)C[C@H]1OC(C)=O
InChIInChI=1S/C18H24O8/c1-11(19)23-15-9-17(25-13(3)21)7-5-6-8-18(17,26-14(4)22)10-16(15)24-12(2)20/h5-6,15-16H,7-10H2,1-4H3/t15-,16+,17-,18+
InChIKeyFXQFVKZRAZNDRC-USTZCAOPSA-N
XLogP1.60
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4aS,8aR)-3,4a,8a-triacetyloxy-1,2,3,4,5,8-hexahydronaphthalen-2-yl] acetate?
The IUPAC name of [(2R,3S,4aS,8aR)-3,4a,8a-triacetyloxy-1,2,3,4,5,8-hexahydronaphthalen-2-yl] acetate (CID 101237354) is [(2R,3S,4aS,8aR)-3,4a,8a-triacetyloxy-1,2,3,4,5,8-hexahydronaphthalen-2-yl] acetate.
What is the SMILES notation for [(2R,3S,4aS,8aR)-3,4a,8a-triacetyloxy-1,2,3,4,5,8-hexahydronaphthalen-2-yl] acetate?
The canonical SMILES for [(2R,3S,4aS,8aR)-3,4a,8a-triacetyloxy-1,2,3,4,5,8-hexahydronaphthalen-2-yl] acetate is CC(=O)O[C@H]1C[C@@]2(OC(C)=O)CC=CC[C@@]2(OC(C)=O)C[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4aS,8aR)-3,4a,8a-triacetyloxy-1,2,3,4,5,8-hexahydronaphthalen-2-yl] acetate?
The InChIKey is FXQFVKZRAZNDRC-USTZCAOPSA-N. The full InChI is InChI=1S/C18H24O8/c1-11(19)23-15-9-17(25-13(3)21)7-5-6-8-18(17,26-14(4)22)10-16(15)24-12(2)20/h5-6,15-16H,7-10H2,1-4H3/t15-,16+,17-,18+.
What are the key properties of [(2R,3S,4aS,8aR)-3,4a,8a-triacetyloxy-1,2,3,4,5,8-hexahydronaphthalen-2-yl] acetate?
[(2R,3S,4aS,8aR)-3,4a,8a-triacetyloxy-1,2,3,4,5,8-hexahydronaphthalen-2-yl] acetate has a molecular weight of 368.38 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4aS,8aR)-3,4a,8a-triacetyloxy-1,2,3,4,5,8-hexahydronaphthalen-2-yl] acetate is sourced from PubChem (CID 101237354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).