[6-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyloxy)naphthalen-2-yl] 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate

C32H40O4 — CID 59616165

IUPAC[6-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyloxy)naphthalen-2-yl] 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
SMILESO=C(Oc1ccc2cc(OC(=O)C34CCCCC3CCCC4)ccc2c1)C12CCCCC1CCCC2
InChIInChI=1S/C32H40O4/c33-29(31-17-5-1-9-25(31)10-2-6-18-31)35-27-15-13-24-22-28(16-14-23(24)21-27)36-30(34)32-19-7-3-11-26(32)12-4-8-20-32/h13-16,21-22,25-26H,1-12,17-20H2
InChIKeyYHUPYXLRQAVBGL-UHFFFAOYSA-N
MW488.67 g/mol
LogP8.15
Rot. Bonds4

About [6-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyloxy)naphthalen-2-yl] 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate

[6-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyloxy)naphthalen-2-yl] 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate (PubChem CID 59616165) has the molecular formula C32H40O4 and a molecular weight of 488.67 g/mol. Its IUPAC name is [6-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyloxy)naphthalen-2-yl] 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate.

Molecular Properties

Compound Name[6-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyloxy)naphthalen-2-yl] 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
PubChem CID59616165
Molecular FormulaC32H40O4
Molecular Weight488.67 g/mol
Exact Mass488.29
IUPAC Name[6-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyloxy)naphthalen-2-yl] 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
SMILESO=C(Oc1ccc2cc(OC(=O)C34CCCCC3CCCC4)ccc2c1)C12CCCCC1CCCC2
InChIInChI=1S/C32H40O4/c33-29(31-17-5-1-9-25(31)10-2-6-18-31)35-27-15-13-24-22-28(16-14-23(24)21-27)36-30(34)32-19-7-3-11-26(32)12-4-8-20-32/h13-16,21-22,25-26H,1-12,17-20H2
InChIKeyYHUPYXLRQAVBGL-UHFFFAOYSA-N
XLogP8.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyloxy)naphthalen-2-yl] 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate?
The IUPAC name of [6-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyloxy)naphthalen-2-yl] 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate (CID 59616165) is [6-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyloxy)naphthalen-2-yl] 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate.
What is the SMILES notation for [6-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyloxy)naphthalen-2-yl] 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate?
The canonical SMILES for [6-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyloxy)naphthalen-2-yl] 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate is O=C(Oc1ccc2cc(OC(=O)C34CCCCC3CCCC4)ccc2c1)C12CCCCC1CCCC2.
What is the InChIKey of [6-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyloxy)naphthalen-2-yl] 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate?
The InChIKey is YHUPYXLRQAVBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O4/c33-29(31-17-5-1-9-25(31)10-2-6-18-31)35-27-15-13-24-22-28(16-14-23(24)21-27)36-30(34)32-19-7-3-11-26(32)12-4-8-20-32/h13-16,21-22,25-26H,1-12,17-20H2.
What are the key properties of [6-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyloxy)naphthalen-2-yl] 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate?
[6-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyloxy)naphthalen-2-yl] 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate has a molecular weight of 488.67 g/mol, XLogP of 8.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyloxy)naphthalen-2-yl] 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate is sourced from PubChem (CID 59616165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).