[(2R)-1-ethoxy-1-oxopropan-2-yl] (5E)-5-[(3aS,4R,5R,6aS)-5-acetyloxy-4-[(E,3S)-3-acetyloxy-4-methylhex-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate

C29H44O8 — CID 70805804

IUPAC[(2R)-1-ethoxy-1-oxopropan-2-yl] (5E)-5-[(3aS,4R,5R,6aS)-5-acetyloxy-4-[(E,3S)-3-acetyloxy-4-methylhex-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
SMILESCCOC(=O)[C@@H](C)OC(=O)CCC/C=C1\C[C@H]2C[C@@H](OC(C)=O)[C@H](/C=C/[C@@H](OC(C)=O)C(C)CC)[C@H]2C1
InChIInChI=1S/C29H44O8/c1-7-18(3)26(36-20(5)30)14-13-24-25-16-22(15-23(25)17-27(24)37-21(6)31)11-9-10-12-28(32)35-19(4)29(33)34-8-2/h11,13-14,18-19,23-27H,7-10,12,15-17H2,1-6H3/b14-13+,22-11+/t18?,19-,23+,24-,25+,26-,27-/m1/s1
InChIKeyRLZPNSGOMJADPC-FIPAGXEISA-N
MW520.66 g/mol
LogP5.09
Rot. Bonds13

About [(2R)-1-ethoxy-1-oxopropan-2-yl] (5E)-5-[(3aS,4R,5R,6aS)-5-acetyloxy-4-[(E,3S)-3-acetyloxy-4-methylhex-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate

[(2R)-1-ethoxy-1-oxopropan-2-yl] (5E)-5-[(3aS,4R,5R,6aS)-5-acetyloxy-4-[(E,3S)-3-acetyloxy-4-methylhex-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate (PubChem CID 70805804) has the molecular formula C29H44O8 and a molecular weight of 520.66 g/mol. Its IUPAC name is [(2R)-1-ethoxy-1-oxopropan-2-yl] (5E)-5-[(3aS,4R,5R,6aS)-5-acetyloxy-4-[(E,3S)-3-acetyloxy-4-methylhex-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate.

Molecular Properties

Compound Name[(2R)-1-ethoxy-1-oxopropan-2-yl] (5E)-5-[(3aS,4R,5R,6aS)-5-acetyloxy-4-[(E,3S)-3-acetyloxy-4-methylhex-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
PubChem CID70805804
Molecular FormulaC29H44O8
Molecular Weight520.66 g/mol
Exact Mass520.30
IUPAC Name[(2R)-1-ethoxy-1-oxopropan-2-yl] (5E)-5-[(3aS,4R,5R,6aS)-5-acetyloxy-4-[(E,3S)-3-acetyloxy-4-methylhex-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
SMILESCCOC(=O)[C@@H](C)OC(=O)CCC/C=C1\C[C@H]2C[C@@H](OC(C)=O)[C@H](/C=C/[C@@H](OC(C)=O)C(C)CC)[C@H]2C1
InChIInChI=1S/C29H44O8/c1-7-18(3)26(36-20(5)30)14-13-24-25-16-22(15-23(25)17-27(24)37-21(6)31)11-9-10-12-28(32)35-19(4)29(33)34-8-2/h11,13-14,18-19,23-27H,7-10,12,15-17H2,1-6H3/b14-13+,22-11+/t18?,19-,23+,24-,25+,26-,27-/m1/s1
InChIKeyRLZPNSGOMJADPC-FIPAGXEISA-N
XLogP5.09
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.66
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-ethoxy-1-oxopropan-2-yl] (5E)-5-[(3aS,4R,5R,6aS)-5-acetyloxy-4-[(E,3S)-3-acetyloxy-4-methylhex-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
The IUPAC name of [(2R)-1-ethoxy-1-oxopropan-2-yl] (5E)-5-[(3aS,4R,5R,6aS)-5-acetyloxy-4-[(E,3S)-3-acetyloxy-4-methylhex-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate (CID 70805804) is [(2R)-1-ethoxy-1-oxopropan-2-yl] (5E)-5-[(3aS,4R,5R,6aS)-5-acetyloxy-4-[(E,3S)-3-acetyloxy-4-methylhex-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate.
What is the SMILES notation for [(2R)-1-ethoxy-1-oxopropan-2-yl] (5E)-5-[(3aS,4R,5R,6aS)-5-acetyloxy-4-[(E,3S)-3-acetyloxy-4-methylhex-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
The canonical SMILES for [(2R)-1-ethoxy-1-oxopropan-2-yl] (5E)-5-[(3aS,4R,5R,6aS)-5-acetyloxy-4-[(E,3S)-3-acetyloxy-4-methylhex-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate is CCOC(=O)[C@@H](C)OC(=O)CCC/C=C1\C[C@H]2C[C@@H](OC(C)=O)[C@H](/C=C/[C@@H](OC(C)=O)C(C)CC)[C@H]2C1.
What is the InChIKey of [(2R)-1-ethoxy-1-oxopropan-2-yl] (5E)-5-[(3aS,4R,5R,6aS)-5-acetyloxy-4-[(E,3S)-3-acetyloxy-4-methylhex-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
The InChIKey is RLZPNSGOMJADPC-FIPAGXEISA-N. The full InChI is InChI=1S/C29H44O8/c1-7-18(3)26(36-20(5)30)14-13-24-25-16-22(15-23(25)17-27(24)37-21(6)31)11-9-10-12-28(32)35-19(4)29(33)34-8-2/h11,13-14,18-19,23-27H,7-10,12,15-17H2,1-6H3/b14-13+,22-11+/t18?,19-,23+,24-,25+,26-,27-/m1/s1.
What are the key properties of [(2R)-1-ethoxy-1-oxopropan-2-yl] (5E)-5-[(3aS,4R,5R,6aS)-5-acetyloxy-4-[(E,3S)-3-acetyloxy-4-methylhex-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
[(2R)-1-ethoxy-1-oxopropan-2-yl] (5E)-5-[(3aS,4R,5R,6aS)-5-acetyloxy-4-[(E,3S)-3-acetyloxy-4-methylhex-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate has a molecular weight of 520.66 g/mol, XLogP of 5.09, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-ethoxy-1-oxopropan-2-yl] (5E)-5-[(3aS,4R,5R,6aS)-5-acetyloxy-4-[(E,3S)-3-acetyloxy-4-methylhex-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate is sourced from PubChem (CID 70805804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).