(3S,3aS,4R,5S,6aR)-5-[(2E,6E)-3,7-dimethyl-9-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]nona-2,6-dienyl]-4-hexa-2,4-diynyl-3,5-dimethyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-6-one

C33H48O4 — CID 134885072

IUPAC(3S,3aS,4R,5S,6aR)-5-[(2E,6E)-3,7-dimethyl-9-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]nona-2,6-dienyl]-4-hexa-2,4-diynyl-3,5-dimethyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-6-one
SMILESCC#CC#CC[C@@H]1[C@H]2[C@H](C)CO[C@H]2C(=O)[C@@]1(C)C/C=C(\C)CC/C=C(\C)CC[C@H]1OC(C)(C)OC1(C)C
InChIInChI=1S/C33H48O4/c1-10-11-12-13-17-26-28-25(4)22-35-29(28)30(34)33(26,9)21-20-24(3)16-14-15-23(2)18-19-27-31(5,6)37-32(7,8)36-27/h15,20,25-29H,14,16-19,21-22H2,1-9H3/b23-15+,24-20+/t25-,26-,27-,28-,29-,33+/m1/s1
InChIKeyOJHOYZQTBJCZFB-RPHDPAMRSA-N
MW508.74 g/mol
LogP7.03
Rot. Bonds9

About (3S,3aS,4R,5S,6aR)-5-[(2E,6E)-3,7-dimethyl-9-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]nona-2,6-dienyl]-4-hexa-2,4-diynyl-3,5-dimethyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-6-one

(3S,3aS,4R,5S,6aR)-5-[(2E,6E)-3,7-dimethyl-9-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]nona-2,6-dienyl]-4-hexa-2,4-diynyl-3,5-dimethyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-6-one (PubChem CID 134885072) has the molecular formula C33H48O4 and a molecular weight of 508.74 g/mol. Its IUPAC name is (3S,3aS,4R,5S,6aR)-5-[(2E,6E)-3,7-dimethyl-9-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]nona-2,6-dienyl]-4-hexa-2,4-diynyl-3,5-dimethyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-6-one.

Molecular Properties

Compound Name(3S,3aS,4R,5S,6aR)-5-[(2E,6E)-3,7-dimethyl-9-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]nona-2,6-dienyl]-4-hexa-2,4-diynyl-3,5-dimethyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-6-one
PubChem CID134885072
Molecular FormulaC33H48O4
Molecular Weight508.74 g/mol
Exact Mass508.36
IUPAC Name(3S,3aS,4R,5S,6aR)-5-[(2E,6E)-3,7-dimethyl-9-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]nona-2,6-dienyl]-4-hexa-2,4-diynyl-3,5-dimethyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-6-one
SMILESCC#CC#CC[C@@H]1[C@H]2[C@H](C)CO[C@H]2C(=O)[C@@]1(C)C/C=C(\C)CC/C=C(\C)CC[C@H]1OC(C)(C)OC1(C)C
InChIInChI=1S/C33H48O4/c1-10-11-12-13-17-26-28-25(4)22-35-29(28)30(34)33(26,9)21-20-24(3)16-14-15-23(2)18-19-27-31(5,6)37-32(7,8)36-27/h15,20,25-29H,14,16-19,21-22H2,1-9H3/b23-15+,24-20+/t25-,26-,27-,28-,29-,33+/m1/s1
InChIKeyOJHOYZQTBJCZFB-RPHDPAMRSA-N
XLogP7.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.74
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aS,4R,5S,6aR)-5-[(2E,6E)-3,7-dimethyl-9-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]nona-2,6-dienyl]-4-hexa-2,4-diynyl-3,5-dimethyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4R,5S,6aR)-5-[(2E,6E)-3,7-dimethyl-9-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]nona-2,6-dienyl]-4-hexa-2,4-diynyl-3,5-dimethyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-6-one?
The IUPAC name of (3S,3aS,4R,5S,6aR)-5-[(2E,6E)-3,7-dimethyl-9-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]nona-2,6-dienyl]-4-hexa-2,4-diynyl-3,5-dimethyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-6-one (CID 134885072) is (3S,3aS,4R,5S,6aR)-5-[(2E,6E)-3,7-dimethyl-9-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]nona-2,6-dienyl]-4-hexa-2,4-diynyl-3,5-dimethyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-6-one.
What is the SMILES notation for (3S,3aS,4R,5S,6aR)-5-[(2E,6E)-3,7-dimethyl-9-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]nona-2,6-dienyl]-4-hexa-2,4-diynyl-3,5-dimethyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-6-one?
The canonical SMILES for (3S,3aS,4R,5S,6aR)-5-[(2E,6E)-3,7-dimethyl-9-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]nona-2,6-dienyl]-4-hexa-2,4-diynyl-3,5-dimethyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-6-one is CC#CC#CC[C@@H]1[C@H]2[C@H](C)CO[C@H]2C(=O)[C@@]1(C)C/C=C(\C)CC/C=C(\C)CC[C@H]1OC(C)(C)OC1(C)C.
What is the InChIKey of (3S,3aS,4R,5S,6aR)-5-[(2E,6E)-3,7-dimethyl-9-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]nona-2,6-dienyl]-4-hexa-2,4-diynyl-3,5-dimethyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-6-one?
The InChIKey is OJHOYZQTBJCZFB-RPHDPAMRSA-N. The full InChI is InChI=1S/C33H48O4/c1-10-11-12-13-17-26-28-25(4)22-35-29(28)30(34)33(26,9)21-20-24(3)16-14-15-23(2)18-19-27-31(5,6)37-32(7,8)36-27/h15,20,25-29H,14,16-19,21-22H2,1-9H3/b23-15+,24-20+/t25-,26-,27-,28-,29-,33+/m1/s1.
What are the key properties of (3S,3aS,4R,5S,6aR)-5-[(2E,6E)-3,7-dimethyl-9-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]nona-2,6-dienyl]-4-hexa-2,4-diynyl-3,5-dimethyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-6-one?
(3S,3aS,4R,5S,6aR)-5-[(2E,6E)-3,7-dimethyl-9-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]nona-2,6-dienyl]-4-hexa-2,4-diynyl-3,5-dimethyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-6-one has a molecular weight of 508.74 g/mol, XLogP of 7.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4R,5S,6aR)-5-[(2E,6E)-3,7-dimethyl-9-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]nona-2,6-dienyl]-4-hexa-2,4-diynyl-3,5-dimethyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-6-one is sourced from PubChem (CID 134885072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).