[(2S,3S,6R,7S,10R)-10-hydroxy-2-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C30H48O6 — CID 156582330

IUPAC[(2S,3S,6R,7S,10R)-10-hydroxy-2-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC[C@H](O)[C@@H](C)/C=C\C[C@H](C)C=CC=C(C)[C@H]1OC(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(C)=O)C=C[C@@H]1C
InChIInChI=1S/C30H48O6/c1-8-27(33)21(3)13-9-11-20(2)12-10-14-23(5)30-24(6)16-18-28(35-25(7)31)22(4)15-17-26(32)19-29(34)36-30/h9-10,12-14,16,18,20-22,24,26-28,30,32-33H,8,11,15,17,19H2,1-7H3/b12-10?,13-9-,18-16?,23-14?/t20-,21-,22-,24-,26+,27-,28-,30+/m0/s1
InChIKeyIJLRYMBRHYOROZ-XYMWPTNKSA-N
MW504.71 g/mol
LogP5.70
Rot. Bonds9

About [(2S,3S,6R,7S,10R)-10-hydroxy-2-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(2S,3S,6R,7S,10R)-10-hydroxy-2-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 156582330) has the molecular formula C30H48O6 and a molecular weight of 504.71 g/mol. Its IUPAC name is [(2S,3S,6R,7S,10R)-10-hydroxy-2-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,6R,7S,10R)-10-hydroxy-2-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID156582330
Molecular FormulaC30H48O6
Molecular Weight504.71 g/mol
Exact Mass504.35
IUPAC Name[(2S,3S,6R,7S,10R)-10-hydroxy-2-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC[C@H](O)[C@@H](C)/C=C\C[C@H](C)C=CC=C(C)[C@H]1OC(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(C)=O)C=C[C@@H]1C
InChIInChI=1S/C30H48O6/c1-8-27(33)21(3)13-9-11-20(2)12-10-14-23(5)30-24(6)16-18-28(35-25(7)31)22(4)15-17-26(32)19-29(34)36-30/h9-10,12-14,16,18,20-22,24,26-28,30,32-33H,8,11,15,17,19H2,1-7H3/b12-10?,13-9-,18-16?,23-14?/t20-,21-,22-,24-,26+,27-,28-,30+/m0/s1
InChIKeyIJLRYMBRHYOROZ-XYMWPTNKSA-N
XLogP5.70
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3S,6R,7S,10R)-10-hydroxy-2-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6R,7S,10R)-10-hydroxy-2-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,3S,6R,7S,10R)-10-hydroxy-2-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 156582330) is [(2S,3S,6R,7S,10R)-10-hydroxy-2-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,3S,6R,7S,10R)-10-hydroxy-2-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,3S,6R,7S,10R)-10-hydroxy-2-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CC[C@H](O)[C@@H](C)/C=C\C[C@H](C)C=CC=C(C)[C@H]1OC(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(C)=O)C=C[C@@H]1C.
What is the InChIKey of [(2S,3S,6R,7S,10R)-10-hydroxy-2-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is IJLRYMBRHYOROZ-XYMWPTNKSA-N. The full InChI is InChI=1S/C30H48O6/c1-8-27(33)21(3)13-9-11-20(2)12-10-14-23(5)30-24(6)16-18-28(35-25(7)31)22(4)15-17-26(32)19-29(34)36-30/h9-10,12-14,16,18,20-22,24,26-28,30,32-33H,8,11,15,17,19H2,1-7H3/b12-10?,13-9-,18-16?,23-14?/t20-,21-,22-,24-,26+,27-,28-,30+/m0/s1.
What are the key properties of [(2S,3S,6R,7S,10R)-10-hydroxy-2-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(2S,3S,6R,7S,10R)-10-hydroxy-2-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 504.71 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6R,7S,10R)-10-hydroxy-2-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 156582330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).