[(2R,3S,4E,6S,7S,10R)-7,10-dihydroxy-2-[(2E,4E,6S,8S)-8-hydroxy-8-[(2S,3S,4S,5R)-4-hydroxy-3,5-dimethyloxolan-2-yl]-6-methylocta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C30H48O9 — CID 163055341

About [(2R,3S,4E,6S,7S,10R)-7,10-dihydroxy-2-[(2E,4E,6S,8S)-8-hydroxy-8-[(2S,3S,4S,5R)-4-hydroxy-3,5-dimethyloxolan-2-yl]-6-methylocta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(2R,3S,4E,6S,7S,10R)-7,10-dihydroxy-2-[(2E,4E,6S,8S)-8-hydroxy-8-[(2S,3S,4S,5R)-4-hydroxy-3,5-dimethyloxolan-2-yl]-6-methylocta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 163055341) has the molecular formula C30H48O9 and a molecular weight of 552.71 g/mol. Its IUPAC name is [(2R,3S,4E,6S,7S,10R)-7,10-dihydroxy-2-[(2E,4E,6S,8S)-8-hydroxy-8-[(2S,3S,4S,5R)-4-hydroxy-3,5-dimethyloxolan-2-yl]-6-methylocta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4E,6S,7S,10R)-7,10-dihydroxy-2-[(2E,4E,6S,8S)-8-hydroxy-8-[(2S,3S,4S,5R)-4-hydroxy-3,5-dimethyloxolan-2-yl]-6-methylocta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
• PubChem CID: 163055341
• Molecular Formula: C30H48O9
• Molecular Weight: 552.71 g/mol
• Exact Mass: 552.33
• IUPAC Name: [(2R,3S,4E,6S,7S,10R)-7,10-dihydroxy-2-[(2E,4E,6S,8S)-8-hydroxy-8-[(2S,3S,4S,5R)-4-hydroxy-3,5-dimethyloxolan-2-yl]-6-methylocta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
• SMILES: CC(=O)O[C@H]1/C=C/[C@H](C)[C@H](/C(C)=C/C=C/[C@@H](C)C[C@H](O)[C@H]2O[C@H](C)[C@@H](O)[C@@H]2C)OC(=O)C[C@H](O)CC[C@]1(C)O
• InChI: InChI=1S/C30H48O9/c1-17(15-24(33)29-20(4)27(35)21(5)37-29)9-8-10-18(2)28-19(3)11-12-25(38-22(6)31)30(7,36)14-13-23(32)16-26(34)39-28/h8-12,17,19-21,23-25,27-29,32-33,35-36H,13-16H2,1-7H3/b9-8+,12-11+,18-10+/t17-,19+,20+,21-,23-,24+,25+,27+,28+,29+,30+/m1/s1
• InChIKey: MQIFXCITYYNSKP-FYMMUVNDSA-N
• XLogP: 2.99
• TPSA: 142.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.71
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4E,6S,7S,10R)-7,10-dihydroxy-2-[(2E,4E,6S,8S)-8-hydroxy-8-[(2S,3S,4S,5R)-4-hydroxy-3,5-dimethyloxolan-2-yl]-6-methylocta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

The IUPAC name of [(2R,3S,4E,6S,7S,10R)-7,10-dihydroxy-2-[(2E,4E,6S,8S)-8-hydroxy-8-[(2S,3S,4S,5R)-4-hydroxy-3,5-dimethyloxolan-2-yl]-6-methylocta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 163055341) is [(2R,3S,4E,6S,7S,10R)-7,10-dihydroxy-2-[(2E,4E,6S,8S)-8-hydroxy-8-[(2S,3S,4S,5R)-4-hydroxy-3,5-dimethyloxolan-2-yl]-6-methylocta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

What is the SMILES notation for [(2R,3S,4E,6S,7S,10R)-7,10-dihydroxy-2-[(2E,4E,6S,8S)-8-hydroxy-8-[(2S,3S,4S,5R)-4-hydroxy-3,5-dimethyloxolan-2-yl]-6-methylocta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

The canonical SMILES for [(2R,3S,4E,6S,7S,10R)-7,10-dihydroxy-2-[(2E,4E,6S,8S)-8-hydroxy-8-[(2S,3S,4S,5R)-4-hydroxy-3,5-dimethyloxolan-2-yl]-6-methylocta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CC(=O)O[C@H]1/C=C/[C@H](C)[C@H](/C(C)=C/C=C/[C@@H](C)C[C@H](O)[C@H]2O[C@H](C)[C@@H](O)[C@@H]2C)OC(=O)C[C@H](O)CC[C@]1(C)O.

What is the InChIKey of [(2R,3S,4E,6S,7S,10R)-7,10-dihydroxy-2-[(2E,4E,6S,8S)-8-hydroxy-8-[(2S,3S,4S,5R)-4-hydroxy-3,5-dimethyloxolan-2-yl]-6-methylocta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

The InChIKey is MQIFXCITYYNSKP-FYMMUVNDSA-N. The full InChI is InChI=1S/C30H48O9/c1-17(15-24(33)29-20(4)27(35)21(5)37-29)9-8-10-18(2)28-19(3)11-12-25(38-22(6)31)30(7,36)14-13-23(32)16-26(34)39-28/h8-12,17,19-21,23-25,27-29,32-33,35-36H,13-16H2,1-7H3/b9-8+,12-11+,18-10+/t17-,19+,20+,21-,23-,24+,25+,27+,28+,29+,30+/m1/s1.

What are the key properties of [(2R,3S,4E,6S,7S,10R)-7,10-dihydroxy-2-[(2E,4E,6S,8S)-8-hydroxy-8-[(2S,3S,4S,5R)-4-hydroxy-3,5-dimethyloxolan-2-yl]-6-methylocta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

[(2R,3S,4E,6S,7S,10R)-7,10-dihydroxy-2-[(2E,4E,6S,8S)-8-hydroxy-8-[(2S,3S,4S,5R)-4-hydroxy-3,5-dimethyloxolan-2-yl]-6-methylocta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 552.71 g/mol, XLogP of 2.99, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4E,6S,7S,10R)-7,10-dihydroxy-2-[(2E,4E,6S,8S)-8-hydroxy-8-[(2S,3S,4S,5R)-4-hydroxy-3,5-dimethyloxolan-2-yl]-6-methylocta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 163055341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).