(5R,6E,8S,9E,13S,14R)-4,5,8-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one

C17H28O5 — CID 163185042

IUPAC(5R,6E,8S,9E,13S,14R)-4,5,8-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one
SMILESC/C1=C\CC[C@H](C)[C@@H](C)OC(=O)CC(O)[C@](C)(O)/C=C/[C@@H]1O
InChIInChI=1S/C17H28O5/c1-11-6-5-7-12(2)14(18)8-9-17(4,21)15(19)10-16(20)22-13(11)3/h7-9,11,13-15,18-19,21H,5-6,10H2,1-4H3/b9-8+,12-7+/t11-,13+,14-,15?,17+/m0/s1
InChIKeyCXVNCHBZRJUHRL-KCWQPYEESA-N
MW312.41 g/mol
LogP1.71
Rot. Bonds

About (5R,6E,8S,9E,13S,14R)-4,5,8-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one

(5R,6E,8S,9E,13S,14R)-4,5,8-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one (PubChem CID 163185042) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is (5R,6E,8S,9E,13S,14R)-4,5,8-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one.

Molecular Properties

Compound Name(5R,6E,8S,9E,13S,14R)-4,5,8-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one
PubChem CID163185042
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name(5R,6E,8S,9E,13S,14R)-4,5,8-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one
SMILESC/C1=C\CC[C@H](C)[C@@H](C)OC(=O)CC(O)[C@](C)(O)/C=C/[C@@H]1O
InChIInChI=1S/C17H28O5/c1-11-6-5-7-12(2)14(18)8-9-17(4,21)15(19)10-16(20)22-13(11)3/h7-9,11,13-15,18-19,21H,5-6,10H2,1-4H3/b9-8+,12-7+/t11-,13+,14-,15?,17+/m0/s1
InChIKeyCXVNCHBZRJUHRL-KCWQPYEESA-N
XLogP1.71
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6E,8S,9E,13S,14R)-4,5,8-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one?
The IUPAC name of (5R,6E,8S,9E,13S,14R)-4,5,8-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one (CID 163185042) is (5R,6E,8S,9E,13S,14R)-4,5,8-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one.
What is the SMILES notation for (5R,6E,8S,9E,13S,14R)-4,5,8-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one?
The canonical SMILES for (5R,6E,8S,9E,13S,14R)-4,5,8-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one is C/C1=C\CC[C@H](C)[C@@H](C)OC(=O)CC(O)[C@](C)(O)/C=C/[C@@H]1O.
What is the InChIKey of (5R,6E,8S,9E,13S,14R)-4,5,8-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one?
The InChIKey is CXVNCHBZRJUHRL-KCWQPYEESA-N. The full InChI is InChI=1S/C17H28O5/c1-11-6-5-7-12(2)14(18)8-9-17(4,21)15(19)10-16(20)22-13(11)3/h7-9,11,13-15,18-19,21H,5-6,10H2,1-4H3/b9-8+,12-7+/t11-,13+,14-,15?,17+/m0/s1.
What are the key properties of (5R,6E,8S,9E,13S,14R)-4,5,8-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one?
(5R,6E,8S,9E,13S,14R)-4,5,8-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one has a molecular weight of 312.41 g/mol, XLogP of 1.71, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6E,8S,9E,13S,14R)-4,5,8-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one is sourced from PubChem (CID 163185042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).