2-[(9S,12R,15R)-12-[(E)-hept-5-enyl]-15-[(E)-hex-4-enoyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetic acid

C30H34O9 — CID 164666645

IUPAC2-[(9S,12R,15R)-12-[(E)-hept-5-enyl]-15-[(E)-hex-4-enoyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetic acid
SMILESC/C=C/CCCC[C@H]1C=C2C34OC(=O)[C@]2(CC(=O)O)CC2=C(C(=O)OC2=O)C3C1C[C@H](C(=O)CC/C=C/C)O4
InChIInChI=1S/C30H34O9/c1-3-5-7-8-10-11-17-13-22-29(16-23(32)33)15-19-24(27(35)37-26(19)34)25-18(17)14-21(20(31)12-9-6-4-2)38-30(22,25)39-28(29)36/h3-6,13,17-18,21,25H,7-12,14-16H2,1-2H3,(H,32,33)/b5-3+,6-4+/t17-,18?,21+,25?,29-,30?/m0/s1
InChIKeyAVLWWKPUBFFSOI-PRPRCPQUSA-N
MW538.59 g/mol
LogP4.12
Rot. Bonds11

About 2-[(9S,12R,15R)-12-[(E)-hept-5-enyl]-15-[(E)-hex-4-enoyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetic acid

2-[(9S,12R,15R)-12-[(E)-hept-5-enyl]-15-[(E)-hex-4-enoyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetic acid (PubChem CID 164666645) has the molecular formula C30H34O9 and a molecular weight of 538.59 g/mol. Its IUPAC name is 2-[(9S,12R,15R)-12-[(E)-hept-5-enyl]-15-[(E)-hex-4-enoyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(9S,12R,15R)-12-[(E)-hept-5-enyl]-15-[(E)-hex-4-enoyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetic acid
PubChem CID164666645
Molecular FormulaC30H34O9
Molecular Weight538.59 g/mol
Exact Mass538.22
IUPAC Name2-[(9S,12R,15R)-12-[(E)-hept-5-enyl]-15-[(E)-hex-4-enoyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetic acid
SMILESC/C=C/CCCC[C@H]1C=C2C34OC(=O)[C@]2(CC(=O)O)CC2=C(C(=O)OC2=O)C3C1C[C@H](C(=O)CC/C=C/C)O4
InChIInChI=1S/C30H34O9/c1-3-5-7-8-10-11-17-13-22-29(16-23(32)33)15-19-24(27(35)37-26(19)34)25-18(17)14-21(20(31)12-9-6-4-2)38-30(22,25)39-28(29)36/h3-6,13,17-18,21,25H,7-12,14-16H2,1-2H3,(H,32,33)/b5-3+,6-4+/t17-,18?,21+,25?,29-,30?/m0/s1
InChIKeyAVLWWKPUBFFSOI-PRPRCPQUSA-N
XLogP4.12
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(9S,12R,15R)-12-[(E)-hept-5-enyl]-15-[(E)-hex-4-enoyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetic acid?
The IUPAC name of 2-[(9S,12R,15R)-12-[(E)-hept-5-enyl]-15-[(E)-hex-4-enoyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetic acid (CID 164666645) is 2-[(9S,12R,15R)-12-[(E)-hept-5-enyl]-15-[(E)-hex-4-enoyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetic acid.
What is the SMILES notation for 2-[(9S,12R,15R)-12-[(E)-hept-5-enyl]-15-[(E)-hex-4-enoyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetic acid?
The canonical SMILES for 2-[(9S,12R,15R)-12-[(E)-hept-5-enyl]-15-[(E)-hex-4-enoyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetic acid is C/C=C/CCCC[C@H]1C=C2C34OC(=O)[C@]2(CC(=O)O)CC2=C(C(=O)OC2=O)C3C1C[C@H](C(=O)CC/C=C/C)O4.
What is the InChIKey of 2-[(9S,12R,15R)-12-[(E)-hept-5-enyl]-15-[(E)-hex-4-enoyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetic acid?
The InChIKey is AVLWWKPUBFFSOI-PRPRCPQUSA-N. The full InChI is InChI=1S/C30H34O9/c1-3-5-7-8-10-11-17-13-22-29(16-23(32)33)15-19-24(27(35)37-26(19)34)25-18(17)14-21(20(31)12-9-6-4-2)38-30(22,25)39-28(29)36/h3-6,13,17-18,21,25H,7-12,14-16H2,1-2H3,(H,32,33)/b5-3+,6-4+/t17-,18?,21+,25?,29-,30?/m0/s1.
What are the key properties of 2-[(9S,12R,15R)-12-[(E)-hept-5-enyl]-15-[(E)-hex-4-enoyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetic acid?
2-[(9S,12R,15R)-12-[(E)-hept-5-enyl]-15-[(E)-hex-4-enoyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetic acid has a molecular weight of 538.59 g/mol, XLogP of 4.12, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S,12R,15R)-12-[(E)-hept-5-enyl]-15-[(E)-hex-4-enoyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetic acid is sourced from PubChem (CID 164666645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).