(6R)-6-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]oxan-2-one

C31H48O4 — CID 134982630

IUPAC(6R)-6-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]oxan-2-one
SMILESC/C=C(\C)C[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)/C=C(C)/C=C/C[C@@H](C)/C=C(C)\C=C\[C@H]1CCCC(=O)O1
InChIInChI=1S/C31H48O4/c1-9-21(2)19-25(6)30(33)27(8)31(34)26(7)20-23(4)13-10-12-22(3)18-24(5)16-17-28-14-11-15-29(32)35-28/h9-10,13,16-18,20,22,25-28,30,33H,11-12,14-15,19H2,1-8H3/b13-10+,17-16+,21-9+,23-20+,24-18-/t22-,25+,26-,27+,28-,30-/m1/s1
InChIKeyWBEVKQLNHQRFFU-SPHGEHAYSA-N
MW484.72 g/mol
LogP7.31
Rot. Bonds13

About (6R)-6-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]oxan-2-one

(6R)-6-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]oxan-2-one (PubChem CID 134982630) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is (6R)-6-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]oxan-2-one.

Molecular Properties

Compound Name(6R)-6-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]oxan-2-one
PubChem CID134982630
Molecular FormulaC31H48O4
Molecular Weight484.72 g/mol
Exact Mass484.36
IUPAC Name(6R)-6-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]oxan-2-one
SMILESC/C=C(\C)C[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)/C=C(C)/C=C/C[C@@H](C)/C=C(C)\C=C\[C@H]1CCCC(=O)O1
InChIInChI=1S/C31H48O4/c1-9-21(2)19-25(6)30(33)27(8)31(34)26(7)20-23(4)13-10-12-22(3)18-24(5)16-17-28-14-11-15-29(32)35-28/h9-10,13,16-18,20,22,25-28,30,33H,11-12,14-15,19H2,1-8H3/b13-10+,17-16+,21-9+,23-20+,24-18-/t22-,25+,26-,27+,28-,30-/m1/s1
InChIKeyWBEVKQLNHQRFFU-SPHGEHAYSA-N
XLogP7.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6R)-6-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]oxan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]oxan-2-one?
The IUPAC name of (6R)-6-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]oxan-2-one (CID 134982630) is (6R)-6-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]oxan-2-one.
What is the SMILES notation for (6R)-6-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]oxan-2-one?
The canonical SMILES for (6R)-6-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]oxan-2-one is C/C=C(\C)C[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)/C=C(C)/C=C/C[C@@H](C)/C=C(C)\C=C\[C@H]1CCCC(=O)O1.
What is the InChIKey of (6R)-6-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]oxan-2-one?
The InChIKey is WBEVKQLNHQRFFU-SPHGEHAYSA-N. The full InChI is InChI=1S/C31H48O4/c1-9-21(2)19-25(6)30(33)27(8)31(34)26(7)20-23(4)13-10-12-22(3)18-24(5)16-17-28-14-11-15-29(32)35-28/h9-10,13,16-18,20,22,25-28,30,33H,11-12,14-15,19H2,1-8H3/b13-10+,17-16+,21-9+,23-20+,24-18-/t22-,25+,26-,27+,28-,30-/m1/s1.
What are the key properties of (6R)-6-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]oxan-2-one?
(6R)-6-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]oxan-2-one has a molecular weight of 484.72 g/mol, XLogP of 7.31, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]oxan-2-one is sourced from PubChem (CID 134982630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).