(4,5-diacetyloxy-3-hydroxyoxan-2-yl) 1-(5-acetyloxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate

C31H46O10 — CID 163085539

IUPAC(4,5-diacetyloxy-3-hydroxyoxan-2-yl) 1-(5-acetyloxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate
SMILESCC(=O)OCC=C(C)CCC1(C)C(C(=O)OC2OCC(OC(C)=O)C(OC(C)=O)C2O)CCC2(C)C(C)=CCCC21
InChIInChI=1S/C31H46O10/c1-18(13-16-37-20(3)32)11-14-31(7)23(12-15-30(6)19(2)9-8-10-25(30)31)28(36)41-29-26(35)27(40-22(5)34)24(17-38-29)39-21(4)33/h9,13,23-27,29,35H,8,10-12,14-17H2,1-7H3
InChIKeyIXDNKJKDUXFRCW-UHFFFAOYSA-N
MW578.70 g/mol
LogP4.18
Rot. Bonds9

About (4,5-diacetyloxy-3-hydroxyoxan-2-yl) 1-(5-acetyloxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate

(4,5-diacetyloxy-3-hydroxyoxan-2-yl) 1-(5-acetyloxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate (PubChem CID 163085539) has the molecular formula C31H46O10 and a molecular weight of 578.70 g/mol. Its IUPAC name is (4,5-diacetyloxy-3-hydroxyoxan-2-yl) 1-(5-acetyloxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name(4,5-diacetyloxy-3-hydroxyoxan-2-yl) 1-(5-acetyloxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate
PubChem CID163085539
Molecular FormulaC31H46O10
Molecular Weight578.70 g/mol
Exact Mass578.31
IUPAC Name(4,5-diacetyloxy-3-hydroxyoxan-2-yl) 1-(5-acetyloxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate
SMILESCC(=O)OCC=C(C)CCC1(C)C(C(=O)OC2OCC(OC(C)=O)C(OC(C)=O)C2O)CCC2(C)C(C)=CCCC21
InChIInChI=1S/C31H46O10/c1-18(13-16-37-20(3)32)11-14-31(7)23(12-15-30(6)19(2)9-8-10-25(30)31)28(36)41-29-26(35)27(40-22(5)34)24(17-38-29)39-21(4)33/h9,13,23-27,29,35H,8,10-12,14-17H2,1-7H3
InChIKeyIXDNKJKDUXFRCW-UHFFFAOYSA-N
XLogP4.18
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 (4,5-diacetyloxy-3-hydroxyoxan-2-yl) 1-(5-acetyloxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate?
The IUPAC name of (4,5-diacetyloxy-3-hydroxyoxan-2-yl) 1-(5-acetyloxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate (CID 163085539) is (4,5-diacetyloxy-3-hydroxyoxan-2-yl) 1-(5-acetyloxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate.
What is the SMILES notation for (4,5-diacetyloxy-3-hydroxyoxan-2-yl) 1-(5-acetyloxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate?
The canonical SMILES for (4,5-diacetyloxy-3-hydroxyoxan-2-yl) 1-(5-acetyloxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate is CC(=O)OCC=C(C)CCC1(C)C(C(=O)OC2OCC(OC(C)=O)C(OC(C)=O)C2O)CCC2(C)C(C)=CCCC21.
What is the InChIKey of (4,5-diacetyloxy-3-hydroxyoxan-2-yl) 1-(5-acetyloxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate?
The InChIKey is IXDNKJKDUXFRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O10/c1-18(13-16-37-20(3)32)11-14-31(7)23(12-15-30(6)19(2)9-8-10-25(30)31)28(36)41-29-26(35)27(40-22(5)34)24(17-38-29)39-21(4)33/h9,13,23-27,29,35H,8,10-12,14-17H2,1-7H3.
What are the key properties of (4,5-diacetyloxy-3-hydroxyoxan-2-yl) 1-(5-acetyloxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate?
(4,5-diacetyloxy-3-hydroxyoxan-2-yl) 1-(5-acetyloxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate has a molecular weight of 578.70 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-diacetyloxy-3-hydroxyoxan-2-yl) 1-(5-acetyloxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate is sourced from PubChem (CID 163085539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).