(4S,5R,8E,10R)-10-hydroxy-13-methoxy-4,5,10,14-tetramethyl-6,15-dioxabicyclo[12.1.0]pentadeca-8,11-dien-7-one

C18H28O5 — CID 177475541

IUPAC(4S,5R,8E,10R)-10-hydroxy-13-methoxy-4,5,10,14-tetramethyl-6,15-dioxabicyclo[12.1.0]pentadeca-8,11-dien-7-one
SMILESCOC1C=C[C@@](C)(O)/C=C/C(=O)O[C@H](C)[C@@H](C)CCC2OC12C
InChIInChI=1S/C18H28O5/c1-12-6-7-15-18(4,23-15)14(21-5)8-10-17(3,20)11-9-16(19)22-13(12)2/h8-15,20H,6-7H2,1-5H3/b10-8?,11-9+/t12-,13+,14?,15?,17+,18?/m0/s1
InChIKeyDWPSZWXJNGIASS-ZXIAJEBDSA-N
MW324.42 g/mol
LogP2.38
Rot. Bonds1

About (4S,5R,8E,10R)-10-hydroxy-13-methoxy-4,5,10,14-tetramethyl-6,15-dioxabicyclo[12.1.0]pentadeca-8,11-dien-7-one

(4S,5R,8E,10R)-10-hydroxy-13-methoxy-4,5,10,14-tetramethyl-6,15-dioxabicyclo[12.1.0]pentadeca-8,11-dien-7-one (PubChem CID 177475541) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is (4S,5R,8E,10R)-10-hydroxy-13-methoxy-4,5,10,14-tetramethyl-6,15-dioxabicyclo[12.1.0]pentadeca-8,11-dien-7-one.

Molecular Properties

Compound Name(4S,5R,8E,10R)-10-hydroxy-13-methoxy-4,5,10,14-tetramethyl-6,15-dioxabicyclo[12.1.0]pentadeca-8,11-dien-7-one
PubChem CID177475541
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name(4S,5R,8E,10R)-10-hydroxy-13-methoxy-4,5,10,14-tetramethyl-6,15-dioxabicyclo[12.1.0]pentadeca-8,11-dien-7-one
SMILESCOC1C=C[C@@](C)(O)/C=C/C(=O)O[C@H](C)[C@@H](C)CCC2OC12C
InChIInChI=1S/C18H28O5/c1-12-6-7-15-18(4,23-15)14(21-5)8-10-17(3,20)11-9-16(19)22-13(12)2/h8-15,20H,6-7H2,1-5H3/b10-8?,11-9+/t12-,13+,14?,15?,17+,18?/m0/s1
InChIKeyDWPSZWXJNGIASS-ZXIAJEBDSA-N
XLogP2.38
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4S,5R,8E,10R)-10-hydroxy-13-methoxy-4,5,10,14-tetramethyl-6,15-dioxabicyclo[12.1.0]pentadeca-8,11-dien-7-one with MolForge

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Related Compounds

(1R,4S,5R,8E,10R,11E,13S,14R)-10-hydroxy-13-methoxy-4,5,10,14-tetramethyl-6,15-dioxabicyclo[12.1.0]pentadeca-8,11-dien-7-one
CID 162975402
5,10-dihydroxy-8-methoxy-5,13,14-trimethyl-9-methylidene-1-oxacyclotetradeca-3,6-dien-2-one
CID 163179942
(5R,13S,14R)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
CID 171319017
(3Z,5R,6Z,8S,9Z,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
CID 6444600
(3E,5R,6E,8S,9E,11R,13S,14R)-5,11-dihydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
CID 162881348
(3E,5R,6E,8S,9E,13S,14R)-5,11-dihydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
CID 162881349
5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
CID 85240859
(3Z,5R,8S,9E,13S,14R)-5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
CID 177438722
(5S,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one
CID 10615177
(5S,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one
CID 10781482
methyl (2S,3S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate
CID 100968383
(5R,6E,8S,9E,13R,14R)-4,5-dihydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one
CID 169491677

Frequently Asked Questions

What is the IUPAC name of (4S,5R,8E,10R)-10-hydroxy-13-methoxy-4,5,10,14-tetramethyl-6,15-dioxabicyclo[12.1.0]pentadeca-8,11-dien-7-one?
The IUPAC name of (4S,5R,8E,10R)-10-hydroxy-13-methoxy-4,5,10,14-tetramethyl-6,15-dioxabicyclo[12.1.0]pentadeca-8,11-dien-7-one (CID 177475541) is (4S,5R,8E,10R)-10-hydroxy-13-methoxy-4,5,10,14-tetramethyl-6,15-dioxabicyclo[12.1.0]pentadeca-8,11-dien-7-one.
What is the SMILES notation for (4S,5R,8E,10R)-10-hydroxy-13-methoxy-4,5,10,14-tetramethyl-6,15-dioxabicyclo[12.1.0]pentadeca-8,11-dien-7-one?
The canonical SMILES for (4S,5R,8E,10R)-10-hydroxy-13-methoxy-4,5,10,14-tetramethyl-6,15-dioxabicyclo[12.1.0]pentadeca-8,11-dien-7-one is COC1C=C[C@@](C)(O)/C=C/C(=O)O[C@H](C)[C@@H](C)CCC2OC12C.
What is the InChIKey of (4S,5R,8E,10R)-10-hydroxy-13-methoxy-4,5,10,14-tetramethyl-6,15-dioxabicyclo[12.1.0]pentadeca-8,11-dien-7-one?
The InChIKey is DWPSZWXJNGIASS-ZXIAJEBDSA-N. The full InChI is InChI=1S/C18H28O5/c1-12-6-7-15-18(4,23-15)14(21-5)8-10-17(3,20)11-9-16(19)22-13(12)2/h8-15,20H,6-7H2,1-5H3/b10-8?,11-9+/t12-,13+,14?,15?,17+,18?/m0/s1.
What are the key properties of (4S,5R,8E,10R)-10-hydroxy-13-methoxy-4,5,10,14-tetramethyl-6,15-dioxabicyclo[12.1.0]pentadeca-8,11-dien-7-one?
(4S,5R,8E,10R)-10-hydroxy-13-methoxy-4,5,10,14-tetramethyl-6,15-dioxabicyclo[12.1.0]pentadeca-8,11-dien-7-one has a molecular weight of 324.42 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,8E,10R)-10-hydroxy-13-methoxy-4,5,10,14-tetramethyl-6,15-dioxabicyclo[12.1.0]pentadeca-8,11-dien-7-one is sourced from PubChem (CID 177475541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).