(4S,7Z)-6-hydroxy-11-(methoxymethoxy)-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),7-dien-9-yn-15-one

C22H30O5 — CID 10833246

IUPAC(4S,7Z)-6-hydroxy-11-(methoxymethoxy)-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),7-dien-9-yn-15-one
SMILESC=C(C)[C@H]1CCC2=CC(CC(C)(OCOC)C#C/C=C(/C)C(O)C1)OC2=O
InChIInChI=1S/C22H30O5/c1-15(2)17-8-9-18-11-19(27-21(18)24)13-22(4,26-14-25-5)10-6-7-16(3)20(23)12-17/h7,11,17,19-20,23H,1,8-9,12-14H2,2-5H3/b16-7-/t17-,19?,20?,22?/m0/s1
InChIKeyHHNZPMNKIOMVJJ-ZGISZYNCSA-N
MW374.48 g/mol
LogP3.29
Rot. Bonds4

About (4S,7Z)-6-hydroxy-11-(methoxymethoxy)-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),7-dien-9-yn-15-one

(4S,7Z)-6-hydroxy-11-(methoxymethoxy)-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),7-dien-9-yn-15-one (PubChem CID 10833246) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is (4S,7Z)-6-hydroxy-11-(methoxymethoxy)-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),7-dien-9-yn-15-one.

Molecular Properties

Compound Name(4S,7Z)-6-hydroxy-11-(methoxymethoxy)-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),7-dien-9-yn-15-one
PubChem CID10833246
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name(4S,7Z)-6-hydroxy-11-(methoxymethoxy)-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),7-dien-9-yn-15-one
SMILESC=C(C)[C@H]1CCC2=CC(CC(C)(OCOC)C#C/C=C(/C)C(O)C1)OC2=O
InChIInChI=1S/C22H30O5/c1-15(2)17-8-9-18-11-19(27-21(18)24)13-22(4,26-14-25-5)10-6-7-16(3)20(23)12-17/h7,11,17,19-20,23H,1,8-9,12-14H2,2-5H3/b16-7-/t17-,19?,20?,22?/m0/s1
InChIKeyHHNZPMNKIOMVJJ-ZGISZYNCSA-N
XLogP3.29
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,7Z)-6-hydroxy-11-(methoxymethoxy)-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),7-dien-9-yn-15-one?
The IUPAC name of (4S,7Z)-6-hydroxy-11-(methoxymethoxy)-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),7-dien-9-yn-15-one (CID 10833246) is (4S,7Z)-6-hydroxy-11-(methoxymethoxy)-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),7-dien-9-yn-15-one.
What is the SMILES notation for (4S,7Z)-6-hydroxy-11-(methoxymethoxy)-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),7-dien-9-yn-15-one?
The canonical SMILES for (4S,7Z)-6-hydroxy-11-(methoxymethoxy)-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),7-dien-9-yn-15-one is C=C(C)[C@H]1CCC2=CC(CC(C)(OCOC)C#C/C=C(/C)C(O)C1)OC2=O.
What is the InChIKey of (4S,7Z)-6-hydroxy-11-(methoxymethoxy)-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),7-dien-9-yn-15-one?
The InChIKey is HHNZPMNKIOMVJJ-ZGISZYNCSA-N. The full InChI is InChI=1S/C22H30O5/c1-15(2)17-8-9-18-11-19(27-21(18)24)13-22(4,26-14-25-5)10-6-7-16(3)20(23)12-17/h7,11,17,19-20,23H,1,8-9,12-14H2,2-5H3/b16-7-/t17-,19?,20?,22?/m0/s1.
What are the key properties of (4S,7Z)-6-hydroxy-11-(methoxymethoxy)-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),7-dien-9-yn-15-one?
(4S,7Z)-6-hydroxy-11-(methoxymethoxy)-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),7-dien-9-yn-15-one has a molecular weight of 374.48 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7Z)-6-hydroxy-11-(methoxymethoxy)-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),7-dien-9-yn-15-one is sourced from PubChem (CID 10833246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).