(2Z)-2-[(3S,4R,5S,6R,10S)-3-[(3E,5E)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal

C30H46O4 — CID 11969876

IUPAC(2Z)-2-[(3S,4R,5S,6R,10S)-3-[(3E,5E)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal
SMILESC=C(/C=C/C=C(\C)CCC=C(C)C)[C@@H]1CC[C@]2([C@H](CCCO)/C(=C(/C)C=O)CC[C@]2(C)O)[C@@H]1O
InChIInChI=1S/C30H46O4/c1-21(2)10-7-11-22(3)12-8-13-23(4)26-16-18-30(28(26)33)27(14-9-19-31)25(24(5)20-32)15-17-29(30,6)34/h8,10,12-13,20,26-28,31,33-34H,4,7,9,11,14-19H2,1-3,5-6H3/b13-8+,22-12+,25-24-/t26-,27+,28+,29-,30-/m0/s1
InChIKeyCKYPHBIOFUNLLX-GUUGYBTRSA-N
MW470.69 g/mol
LogP6.00
Rot. Bonds10

About (2Z)-2-[(3S,4R,5S,6R,10S)-3-[(3E,5E)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal

(2Z)-2-[(3S,4R,5S,6R,10S)-3-[(3E,5E)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal (PubChem CID 11969876) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (2Z)-2-[(3S,4R,5S,6R,10S)-3-[(3E,5E)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal.

Molecular Properties

Compound Name(2Z)-2-[(3S,4R,5S,6R,10S)-3-[(3E,5E)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal
PubChem CID11969876
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name(2Z)-2-[(3S,4R,5S,6R,10S)-3-[(3E,5E)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal
SMILESC=C(/C=C/C=C(\C)CCC=C(C)C)[C@@H]1CC[C@]2([C@H](CCCO)/C(=C(/C)C=O)CC[C@]2(C)O)[C@@H]1O
InChIInChI=1S/C30H46O4/c1-21(2)10-7-11-22(3)12-8-13-23(4)26-16-18-30(28(26)33)27(14-9-19-31)25(24(5)20-32)15-17-29(30,6)34/h8,10,12-13,20,26-28,31,33-34H,4,7,9,11,14-19H2,1-3,5-6H3/b13-8+,22-12+,25-24-/t26-,27+,28+,29-,30-/m0/s1
InChIKeyCKYPHBIOFUNLLX-GUUGYBTRSA-N
XLogP6.00
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z)-2-[(3S,4R,5S,6R,10S)-3-[(3E,5E)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3S,4R,5S,6R,10S)-3-[(3E,5E)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal?
The IUPAC name of (2Z)-2-[(3S,4R,5S,6R,10S)-3-[(3E,5E)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal (CID 11969876) is (2Z)-2-[(3S,4R,5S,6R,10S)-3-[(3E,5E)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal.
What is the SMILES notation for (2Z)-2-[(3S,4R,5S,6R,10S)-3-[(3E,5E)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal?
The canonical SMILES for (2Z)-2-[(3S,4R,5S,6R,10S)-3-[(3E,5E)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal is C=C(/C=C/C=C(\C)CCC=C(C)C)[C@@H]1CC[C@]2([C@H](CCCO)/C(=C(/C)C=O)CC[C@]2(C)O)[C@@H]1O.
What is the InChIKey of (2Z)-2-[(3S,4R,5S,6R,10S)-3-[(3E,5E)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal?
The InChIKey is CKYPHBIOFUNLLX-GUUGYBTRSA-N. The full InChI is InChI=1S/C30H46O4/c1-21(2)10-7-11-22(3)12-8-13-23(4)26-16-18-30(28(26)33)27(14-9-19-31)25(24(5)20-32)15-17-29(30,6)34/h8,10,12-13,20,26-28,31,33-34H,4,7,9,11,14-19H2,1-3,5-6H3/b13-8+,22-12+,25-24-/t26-,27+,28+,29-,30-/m0/s1.
What are the key properties of (2Z)-2-[(3S,4R,5S,6R,10S)-3-[(3E,5E)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal?
(2Z)-2-[(3S,4R,5S,6R,10S)-3-[(3E,5E)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal has a molecular weight of 470.69 g/mol, XLogP of 6.00, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3S,4R,5S,6R,10S)-3-[(3E,5E)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal is sourced from PubChem (CID 11969876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).