(5S)-4-hydroxy-5-[(2Z,4S,7E,9S)-9-hydroxy-2-methoxy-4,8-dimethyl-6-methylideneundeca-2,7-dienyl]-5-(hydroxymethyl)-3-methylfuran-2-one

C21H32O6 — CID 54688498

IUPAC(5S)-4-hydroxy-5-[(2Z,4S,7E,9S)-9-hydroxy-2-methoxy-4,8-dimethyl-6-methylideneundeca-2,7-dienyl]-5-(hydroxymethyl)-3-methylfuran-2-one
SMILESC=C(/C=C(\C)[C@@H](O)CC)C[C@H](C)/C=C(/C[C@@]1(CO)OC(=O)C(C)=C1O)OC
InChIInChI=1S/C21H32O6/c1-7-18(23)15(4)9-13(2)8-14(3)10-17(26-6)11-21(12-22)19(24)16(5)20(25)27-21/h9-10,14,18,22-24H,2,7-8,11-12H2,1,3-6H3/b15-9+,17-10-/t14-,18-,21-/m0/s1
InChIKeyVBHZXKKNDUVCKA-ACTINAFASA-N
MW380.48 g/mol
LogP3.33
Rot. Bonds10

About (5S)-4-hydroxy-5-[(2Z,4S,7E,9S)-9-hydroxy-2-methoxy-4,8-dimethyl-6-methylideneundeca-2,7-dienyl]-5-(hydroxymethyl)-3-methylfuran-2-one

(5S)-4-hydroxy-5-[(2Z,4S,7E,9S)-9-hydroxy-2-methoxy-4,8-dimethyl-6-methylideneundeca-2,7-dienyl]-5-(hydroxymethyl)-3-methylfuran-2-one (PubChem CID 54688498) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is (5S)-4-hydroxy-5-[(2Z,4S,7E,9S)-9-hydroxy-2-methoxy-4,8-dimethyl-6-methylideneundeca-2,7-dienyl]-5-(hydroxymethyl)-3-methylfuran-2-one.

Molecular Properties

Compound Name(5S)-4-hydroxy-5-[(2Z,4S,7E,9S)-9-hydroxy-2-methoxy-4,8-dimethyl-6-methylideneundeca-2,7-dienyl]-5-(hydroxymethyl)-3-methylfuran-2-one
PubChem CID54688498
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name(5S)-4-hydroxy-5-[(2Z,4S,7E,9S)-9-hydroxy-2-methoxy-4,8-dimethyl-6-methylideneundeca-2,7-dienyl]-5-(hydroxymethyl)-3-methylfuran-2-one
SMILESC=C(/C=C(\C)[C@@H](O)CC)C[C@H](C)/C=C(/C[C@@]1(CO)OC(=O)C(C)=C1O)OC
InChIInChI=1S/C21H32O6/c1-7-18(23)15(4)9-13(2)8-14(3)10-17(26-6)11-21(12-22)19(24)16(5)20(25)27-21/h9-10,14,18,22-24H,2,7-8,11-12H2,1,3-6H3/b15-9+,17-10-/t14-,18-,21-/m0/s1
InChIKeyVBHZXKKNDUVCKA-ACTINAFASA-N
XLogP3.33
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-hydroxy-5-[(2Z,4S,7E,9S)-9-hydroxy-2-methoxy-4,8-dimethyl-6-methylideneundeca-2,7-dienyl]-5-(hydroxymethyl)-3-methylfuran-2-one?
The IUPAC name of (5S)-4-hydroxy-5-[(2Z,4S,7E,9S)-9-hydroxy-2-methoxy-4,8-dimethyl-6-methylideneundeca-2,7-dienyl]-5-(hydroxymethyl)-3-methylfuran-2-one (CID 54688498) is (5S)-4-hydroxy-5-[(2Z,4S,7E,9S)-9-hydroxy-2-methoxy-4,8-dimethyl-6-methylideneundeca-2,7-dienyl]-5-(hydroxymethyl)-3-methylfuran-2-one.
What is the SMILES notation for (5S)-4-hydroxy-5-[(2Z,4S,7E,9S)-9-hydroxy-2-methoxy-4,8-dimethyl-6-methylideneundeca-2,7-dienyl]-5-(hydroxymethyl)-3-methylfuran-2-one?
The canonical SMILES for (5S)-4-hydroxy-5-[(2Z,4S,7E,9S)-9-hydroxy-2-methoxy-4,8-dimethyl-6-methylideneundeca-2,7-dienyl]-5-(hydroxymethyl)-3-methylfuran-2-one is C=C(/C=C(\C)[C@@H](O)CC)C[C@H](C)/C=C(/C[C@@]1(CO)OC(=O)C(C)=C1O)OC.
What is the InChIKey of (5S)-4-hydroxy-5-[(2Z,4S,7E,9S)-9-hydroxy-2-methoxy-4,8-dimethyl-6-methylideneundeca-2,7-dienyl]-5-(hydroxymethyl)-3-methylfuran-2-one?
The InChIKey is VBHZXKKNDUVCKA-ACTINAFASA-N. The full InChI is InChI=1S/C21H32O6/c1-7-18(23)15(4)9-13(2)8-14(3)10-17(26-6)11-21(12-22)19(24)16(5)20(25)27-21/h9-10,14,18,22-24H,2,7-8,11-12H2,1,3-6H3/b15-9+,17-10-/t14-,18-,21-/m0/s1.
What are the key properties of (5S)-4-hydroxy-5-[(2Z,4S,7E,9S)-9-hydroxy-2-methoxy-4,8-dimethyl-6-methylideneundeca-2,7-dienyl]-5-(hydroxymethyl)-3-methylfuran-2-one?
(5S)-4-hydroxy-5-[(2Z,4S,7E,9S)-9-hydroxy-2-methoxy-4,8-dimethyl-6-methylideneundeca-2,7-dienyl]-5-(hydroxymethyl)-3-methylfuran-2-one has a molecular weight of 380.48 g/mol, XLogP of 3.33, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-hydroxy-5-[(2Z,4S,7E,9S)-9-hydroxy-2-methoxy-4,8-dimethyl-6-methylideneundeca-2,7-dienyl]-5-(hydroxymethyl)-3-methylfuran-2-one is sourced from PubChem (CID 54688498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).