(5S,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one

C18H30O4 — CID 10615177

IUPAC(5S,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one
SMILESCO[C@H]1/C=[13CH]/[C@@](C)(O)CC[13C](=O)O[13C@H](C)[C@@H](C)CC/[13CH]=C/1C
InChIInChI=1S/C18H30O4/c1-13-7-6-8-14(2)16(21-5)9-11-18(4,20)12-10-17(19)22-15(13)3/h8-9,11,13,15-16,20H,6-7,10,12H2,1-5H3/b11-9+,14-8+/t13-,15+,16-,18+/m0/s1/i8+1,11+1,15+1,17+1
InChIKeyXIHUXEHAQPSMTF-VTTDJBBNSA-N
MW314.40 g/mol
LogP3.40
Rot. Bonds1

About (5S,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one

(5S,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one (PubChem CID 10615177) has the molecular formula C18H30O4 and a molecular weight of 314.40 g/mol. Its IUPAC name is (5S,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one.

Molecular Properties

Compound Name(5S,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one
PubChem CID10615177
Molecular FormulaC18H30O4
Molecular Weight314.40 g/mol
Exact Mass314.23
IUPAC Name(5S,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one
SMILESCO[C@H]1/C=[13CH]/[C@@](C)(O)CC[13C](=O)O[13C@H](C)[C@@H](C)CC/[13CH]=C/1C
InChIInChI=1S/C18H30O4/c1-13-7-6-8-14(2)16(21-5)9-11-18(4,20)12-10-17(19)22-15(13)3/h8-9,11,13,15-16,20H,6-7,10,12H2,1-5H3/b11-9+,14-8+/t13-,15+,16-,18+/m0/s1/i8+1,11+1,15+1,17+1
InChIKeyXIHUXEHAQPSMTF-VTTDJBBNSA-N
XLogP3.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one
CID 10781482
(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
4,5-dihydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one
CID 163147076
(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
5,10-dihydroxy-8-methoxy-5,13,14-trimethyl-9-methylidene-1-oxacyclotetradeca-3,6-dien-2-one
CID 163179942
9,10-dimethyloxecan-2-one
CID 102227238
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
(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

Frequently Asked Questions

What is the IUPAC name of (5S,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one?
The IUPAC name of (5S,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one (CID 10615177) is (5S,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one.
What is the SMILES notation for (5S,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one?
The canonical SMILES for (5S,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one is CO[C@H]1/C=[13CH]/[C@@](C)(O)CC[13C](=O)O[13C@H](C)[C@@H](C)CC/[13CH]=C/1C.
What is the InChIKey of (5S,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one?
The InChIKey is XIHUXEHAQPSMTF-VTTDJBBNSA-N. The full InChI is InChI=1S/C18H30O4/c1-13-7-6-8-14(2)16(21-5)9-11-18(4,20)12-10-17(19)22-15(13)3/h8-9,11,13,15-16,20H,6-7,10,12H2,1-5H3/b11-9+,14-8+/t13-,15+,16-,18+/m0/s1/i8+1,11+1,15+1,17+1.
What are the key properties of (5S,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one?
(5S,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one has a molecular weight of 314.40 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one is sourced from PubChem (CID 10615177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).