(9E,11R,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one

C27H44O4 — CID 73346153

IUPAC(9E,11R,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one
SMILESCC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)CCCCCC/C=C/[C@H]1C
InChIInChI=1S/C27H44O4/c1-6-23(28)22(5)27-24(30-27)18-19(2)14-13-16-21(4)26-20(3)15-11-9-7-8-10-12-17-25(29)31-26/h11,13-16,19-20,22-24,26-28H,6-10,12,17-18H2,1-5H3/b14-13+,15-11+,21-16+/t19-,20-,22-,23+,24-,26+,27-/m1/s1
InChIKeyKBXKNKZCJANIIA-CKWASYTESA-N
MW432.65 g/mol
LogP6.15
Rot. Bonds8

About (9E,11R,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one

(9E,11R,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one (PubChem CID 73346153) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is (9E,11R,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(9E,11R,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one
PubChem CID73346153
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name(9E,11R,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one
SMILESCC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)CCCCCC/C=C/[C@H]1C
InChIInChI=1S/C27H44O4/c1-6-23(28)22(5)27-24(30-27)18-19(2)14-13-16-21(4)26-20(3)15-11-9-7-8-10-12-17-25(29)31-26/h11,13-16,19-20,22-24,26-28H,6-10,12,17-18H2,1-5H3/b14-13+,15-11+,21-16+/t19-,20-,22-,23+,24-,26+,27-/m1/s1
InChIKeyKBXKNKZCJANIIA-CKWASYTESA-N
XLogP6.15
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 56.15
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9E,11R,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one?
The IUPAC name of (9E,11R,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one (CID 73346153) is (9E,11R,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (9E,11R,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (9E,11R,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one is CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)CCCCCC/C=C/[C@H]1C.
What is the InChIKey of (9E,11R,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one?
The InChIKey is KBXKNKZCJANIIA-CKWASYTESA-N. The full InChI is InChI=1S/C27H44O4/c1-6-23(28)22(5)27-24(30-27)18-19(2)14-13-16-21(4)26-20(3)15-11-9-7-8-10-12-17-25(29)31-26/h11,13-16,19-20,22-24,26-28H,6-10,12,17-18H2,1-5H3/b14-13+,15-11+,21-16+/t19-,20-,22-,23+,24-,26+,27-/m1/s1.
What are the key properties of (9E,11R,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one?
(9E,11R,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one has a molecular weight of 432.65 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,11R,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 73346153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).