(5S)-5-[(2R,5S)-5-[(Z,1R,2S,3S,6R,7S,8R)-1,3-dihydroxy-7-methoxy-2,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)non-4-enyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one

C26H44O8 — CID 10874558

About (5S)-5-[(2R,5S)-5-[(Z,1R,2S,3S,6R,7S,8R)-1,3-dihydroxy-7-methoxy-2,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)non-4-enyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one

(5S)-5-[(2R,5S)-5-[(Z,1R,2S,3S,6R,7S,8R)-1,3-dihydroxy-7-methoxy-2,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)non-4-enyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one (PubChem CID 10874558) has the molecular formula C26H44O8 and a molecular weight of 484.63 g/mol. Its IUPAC name is (5S)-5-[(2R,5S)-5-[(Z,1R,2S,3S,6R,7S,8R)-1,3-dihydroxy-7-methoxy-2,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)non-4-enyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one.

Molecular Properties

• Compound Name: (5S)-5-[(2R,5S)-5-[(Z,1R,2S,3S,6R,7S,8R)-1,3-dihydroxy-7-methoxy-2,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)non-4-enyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one
• PubChem CID: 10874558
• Molecular Formula: C26H44O8
• Molecular Weight: 484.63 g/mol
• Exact Mass: 484.30
• IUPAC Name: (5S)-5-[(2R,5S)-5-[(Z,1R,2S,3S,6R,7S,8R)-1,3-dihydroxy-7-methoxy-2,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)non-4-enyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one
• SMILES: CO[C@@H]([C@H](C)/C=C\[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)CC[C@H]([C@]2(C)CCC(=O)O2)O1)[C@@H](C)C1(C)OCCO1
• InChI: InChI=1S/C26H44O8/c1-16(22(30-7)18(3)26(6)31-14-15-32-26)8-9-19(27)17(2)23(29)25(5)12-10-20(33-25)24(4)13-11-21(28)34-24/h8-9,16-20,22-23,27,29H,10-15H2,1-7H3/b9-8-/t16-,17+,18-,19+,20-,22+,23-,24+,25+/m1/s1
• InChIKey: CWVOQBRVOHRBQY-SMQUYRHXSA-N
• XLogP: 2.98
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.63
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2R,5S)-5-[(Z,1R,2S,3S,6R,7S,8R)-1,3-dihydroxy-7-methoxy-2,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)non-4-enyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one?

The IUPAC name of (5S)-5-[(2R,5S)-5-[(Z,1R,2S,3S,6R,7S,8R)-1,3-dihydroxy-7-methoxy-2,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)non-4-enyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one (CID 10874558) is (5S)-5-[(2R,5S)-5-[(Z,1R,2S,3S,6R,7S,8R)-1,3-dihydroxy-7-methoxy-2,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)non-4-enyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one.

What is the SMILES notation for (5S)-5-[(2R,5S)-5-[(Z,1R,2S,3S,6R,7S,8R)-1,3-dihydroxy-7-methoxy-2,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)non-4-enyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one?

The canonical SMILES for (5S)-5-[(2R,5S)-5-[(Z,1R,2S,3S,6R,7S,8R)-1,3-dihydroxy-7-methoxy-2,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)non-4-enyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one is CO[C@@H]([C@H](C)/C=C\[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)CC[C@H]([C@]2(C)CCC(=O)O2)O1)[C@@H](C)C1(C)OCCO1.

What is the InChIKey of (5S)-5-[(2R,5S)-5-[(Z,1R,2S,3S,6R,7S,8R)-1,3-dihydroxy-7-methoxy-2,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)non-4-enyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one?

The InChIKey is CWVOQBRVOHRBQY-SMQUYRHXSA-N. The full InChI is InChI=1S/C26H44O8/c1-16(22(30-7)18(3)26(6)31-14-15-32-26)8-9-19(27)17(2)23(29)25(5)12-10-20(33-25)24(4)13-11-21(28)34-24/h8-9,16-20,22-23,27,29H,10-15H2,1-7H3/b9-8-/t16-,17+,18-,19+,20-,22+,23-,24+,25+/m1/s1.

What are the key properties of (5S)-5-[(2R,5S)-5-[(Z,1R,2S,3S,6R,7S,8R)-1,3-dihydroxy-7-methoxy-2,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)non-4-enyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one?

(5S)-5-[(2R,5S)-5-[(Z,1R,2S,3S,6R,7S,8R)-1,3-dihydroxy-7-methoxy-2,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)non-4-enyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one has a molecular weight of 484.63 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(2R,5S)-5-[(Z,1R,2S,3S,6R,7S,8R)-1,3-dihydroxy-7-methoxy-2,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)non-4-enyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one is sourced from PubChem (CID 10874558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).