[(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] (E)-2-methylbut-2-enoate

C20H32O3 — CID 14866145

IUPAC[(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C/C(C)=C/CC/C(C)=C/[C@H](O)[C@@H]1C(C)C
InChIInChI=1S/C20H32O3/c1-7-16(6)20(22)23-18-12-15(5)10-8-9-14(4)11-17(21)19(18)13(2)3/h7,10-11,13,17-19,21H,8-9,12H2,1-6H3/b14-11+,15-10+,16-7+/t17-,18-,19-/m0/s1
InChIKeyPKQHNSVYCSSAAW-YSQQQJHASA-N
MW320.47 g/mol
LogP4.57
Rot. Bonds3

About [(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] (E)-2-methylbut-2-enoate

[(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] (E)-2-methylbut-2-enoate (PubChem CID 14866145) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is [(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] (E)-2-methylbut-2-enoate
PubChem CID14866145
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name[(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C/C(C)=C/CC/C(C)=C/[C@H](O)[C@@H]1C(C)C
InChIInChI=1S/C20H32O3/c1-7-16(6)20(22)23-18-12-15(5)10-8-9-14(4)11-17(21)19(18)13(2)3/h7,10-11,13,17-19,21H,8-9,12H2,1-6H3/b14-11+,15-10+,16-7+/t17-,18-,19-/m0/s1
InChIKeyPKQHNSVYCSSAAW-YSQQQJHASA-N
XLogP4.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

Dictyostatin
CID 11353099
16-Desmethyldictyostatin
CID 11295339
(3Z,5E,8R,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-13,15,17,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 44593440
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17R,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 16732547
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,16Z,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 16733269
(3E,5E,7R,8S,10S,11Z,13S,14R,15S,16Z,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 16733270
(3Z,5E,7R,8S,10R,11Z,13S,14R,15S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 44431124
(3Z,5E,7R,8S,10R,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 44431125
[(1R,2E,6E,8R,10S,11E,13S)-8,13-dihydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate
CID 15674659
Sarcophytonolide F
CID 11652644
[(2Z,6S,7R)-7-hydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-9-enyl] acetate
CID 16681370
methyl (E)-8,10-dihydroxy-2,4,6,8-tetramethylundec-2-enoate
CID 54671995

Frequently Asked Questions

What is the IUPAC name of [(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] (E)-2-methylbut-2-enoate (CID 14866145) is [(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@H]1C/C(C)=C/CC/C(C)=C/[C@H](O)[C@@H]1C(C)C.
What is the InChIKey of [(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] (E)-2-methylbut-2-enoate?
The InChIKey is PKQHNSVYCSSAAW-YSQQQJHASA-N. The full InChI is InChI=1S/C20H32O3/c1-7-16(6)20(22)23-18-12-15(5)10-8-9-14(4)11-17(21)19(18)13(2)3/h7,10-11,13,17-19,21H,8-9,12H2,1-6H3/b14-11+,15-10+,16-7+/t17-,18-,19-/m0/s1.
What are the key properties of [(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] (E)-2-methylbut-2-enoate?
[(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] (E)-2-methylbut-2-enoate has a molecular weight of 320.47 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 14866145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).