(3R,5S,7Z,9S,12Z,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,7,9,13-tetramethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione

C21H32O5 — CID 102003103

IUPAC(3R,5S,7Z,9S,12Z,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,7,9,13-tetramethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione
SMILESC=C1/C=C(/C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(C)=C\[C@@H](C)C1
InChIInChI=1S/C21H32O5/c1-7-18-16(5)10-14(3)8-13(2)9-15(4)11-21(25,12-22)19(23)17(6)20(24)26-18/h9-10,13,17-18,22,25H,3,7-8,11-12H2,1-2,4-6H3/b15-9-,16-10-/t13-,17+,18-,21-/m0/s1
InChIKeyMRDSIEAKMVLPRW-BXDUMDGSSA-N
MW364.48 g/mol
LogP3.12
Rot. Bonds2

About (3R,5S,7Z,9S,12Z,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,7,9,13-tetramethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione

(3R,5S,7Z,9S,12Z,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,7,9,13-tetramethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione (PubChem CID 102003103) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is (3R,5S,7Z,9S,12Z,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,7,9,13-tetramethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione.

Molecular Properties

Compound Name(3R,5S,7Z,9S,12Z,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,7,9,13-tetramethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione
PubChem CID102003103
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name(3R,5S,7Z,9S,12Z,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,7,9,13-tetramethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione
SMILESC=C1/C=C(/C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(C)=C\[C@@H](C)C1
InChIInChI=1S/C21H32O5/c1-7-18-16(5)10-14(3)8-13(2)9-15(4)11-21(25,12-22)19(23)17(6)20(24)26-18/h9-10,13,17-18,22,25H,3,7-8,11-12H2,1-2,4-6H3/b15-9-,16-10-/t13-,17+,18-,21-/m0/s1
InChIKeyMRDSIEAKMVLPRW-BXDUMDGSSA-N
XLogP3.12
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,5S,7E,9S,12E,14S)-7-chloro-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione
CID 20842538
(3R,6S,7E)-6-ethyl-3,7,11-trimethyl-9-methylidene-5,14-dioxabicyclo[11.2.1]hexadeca-1(15),7,13(16)-trien-4-one
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CID 21297762
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CID 58737300
(3R,6R,7R,9Z,11E,14R)-14-ethyl-6-iodo-7,13-dimethoxy-3,7,9,11,13-pentamethyl-1-oxacyclotetradeca-9,11-diene-2,4-dione
CID 89372236
(3R,5Z,7S,9R,11Z,13R,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,4,10-trione
CID 162957921
(3R,5Z,7S,9R,11Z,13S,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,4,10-trione
CID 6443728
3-methyl-5-methylidenecyclohex-3-en-1-ol
CID 164956597
(3,5-dimethylcyclohexa-1,3-dien-1-yl)methanol
CID 142213617
5-ethyl-2,6,9,10,12,14-hexamethyl-13-methylidene-4,15-dioxabicyclo[10.2.1]pentadeca-6,7-dien-3-one
CID 90320411
(1R,12R,17S)-3-ethyl-7-hydroxy-6,8,10,12,15,15,17-heptamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecane-2,5-dione
CID 142203936

Frequently Asked Questions

What is the IUPAC name of (3R,5S,7Z,9S,12Z,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,7,9,13-tetramethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione?
The IUPAC name of (3R,5S,7Z,9S,12Z,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,7,9,13-tetramethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione (CID 102003103) is (3R,5S,7Z,9S,12Z,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,7,9,13-tetramethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione.
What is the SMILES notation for (3R,5S,7Z,9S,12Z,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,7,9,13-tetramethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione?
The canonical SMILES for (3R,5S,7Z,9S,12Z,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,7,9,13-tetramethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione is C=C1/C=C(/C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(C)=C\[C@@H](C)C1.
What is the InChIKey of (3R,5S,7Z,9S,12Z,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,7,9,13-tetramethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione?
The InChIKey is MRDSIEAKMVLPRW-BXDUMDGSSA-N. The full InChI is InChI=1S/C21H32O5/c1-7-18-16(5)10-14(3)8-13(2)9-15(4)11-21(25,12-22)19(23)17(6)20(24)26-18/h9-10,13,17-18,22,25H,3,7-8,11-12H2,1-2,4-6H3/b15-9-,16-10-/t13-,17+,18-,21-/m0/s1.
What are the key properties of (3R,5S,7Z,9S,12Z,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,7,9,13-tetramethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione?
(3R,5S,7Z,9S,12Z,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,7,9,13-tetramethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione has a molecular weight of 364.48 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,7Z,9S,12Z,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,7,9,13-tetramethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione is sourced from PubChem (CID 102003103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).