(1R,3R,5S,8Z,12E,14R,15R)-14-hydroxy-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one

C20H28O5 — CID 162846533

IUPAC(1R,3R,5S,8Z,12E,14R,15R)-14-hydroxy-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
SMILESC=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@]1(CO)CC/C=C(/C)CC/C=C(\C)[C@H]2O
InChIInChI=1S/C20H28O5/c1-12-6-4-8-13(2)17(22)18-15(14(3)19(23)24-18)10-16-20(11-21,25-16)9-5-7-12/h7-8,15-18,21-22H,3-6,9-11H2,1-2H3/b12-7-,13-8+/t15-,16-,17-,18-,20+/m1/s1
InChIKeyMULWDJOXRRXULO-QCQAQYAYSA-N
MW348.44 g/mol
LogP2.43
Rot. Bonds1

About (1R,3R,5S,8Z,12E,14R,15R)-14-hydroxy-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one

(1R,3R,5S,8Z,12E,14R,15R)-14-hydroxy-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one (PubChem CID 162846533) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (1R,3R,5S,8Z,12E,14R,15R)-14-hydroxy-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one.

Molecular Properties

Compound Name(1R,3R,5S,8Z,12E,14R,15R)-14-hydroxy-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
PubChem CID162846533
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(1R,3R,5S,8Z,12E,14R,15R)-14-hydroxy-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
SMILESC=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@]1(CO)CC/C=C(/C)CC/C=C(\C)[C@H]2O
InChIInChI=1S/C20H28O5/c1-12-6-4-8-13(2)17(22)18-15(14(3)19(23)24-18)10-16-20(11-21,25-16)9-5-7-12/h7-8,15-18,21-22H,3-6,9-11H2,1-2H3/b12-7-,13-8+/t15-,16-,17-,18-,20+/m1/s1
InChIKeyMULWDJOXRRXULO-QCQAQYAYSA-N
XLogP2.43
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

14-hydroxy-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
CID 72825347
(1S,3R,5R,8E,12E,15R)-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
CID 162978416
(1S,3S,5R,8E,12E,14S,15S,18S)-14-hydroxy-5-(hydroxymethyl)-18-(methoxymethyl)-9,13-dimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
CID 163192865
(3aR,15R,15aR)-15-hydroxy-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one
CID 162854683
[(3aR,5S,6S,9E,13E,15R,15aR)-5-acetyloxy-6,15-dihydroxy-10,14-dimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-6-yl]methyl acetate
CID 45271265
[(1S,3R,5S,8E,12E,14S,15S)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-14-yl] acetate
CID 10714459
[(3R,5S,8E,12E,14S,15S)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-14-yl] acetate
CID 10362060
1-hydroxy-11-(hydroxymethyl)-3,7-dimethyl-15-methylidene-13,17-dioxatricyclo[9.5.1.112,16]octadeca-3,7-dien-14-one
CID 74405782
[(1R,2S,5E,11S,12R,16R)-2-hydroxy-6,10-dimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[9.6.1.012,16]octadeca-5,9-dien-2-yl]methyl acetate
CID 163188989
[(3aR,5Z,9E,13E,15R,15aR)-15-hydroxy-10,14-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-6-yl]methyl acetate
CID 162917258
(1S,3S,5R,8E,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-17-one
CID 23327293
(5Z)-2-hydroxy-2,6,10-trimethyl-15-methylidene-13,18-dioxatricyclo[9.6.1.012,16]octadec-5-en-14-one
CID 5358827

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S,8Z,12E,14R,15R)-14-hydroxy-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one?
The IUPAC name of (1R,3R,5S,8Z,12E,14R,15R)-14-hydroxy-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one (CID 162846533) is (1R,3R,5S,8Z,12E,14R,15R)-14-hydroxy-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one.
What is the SMILES notation for (1R,3R,5S,8Z,12E,14R,15R)-14-hydroxy-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one?
The canonical SMILES for (1R,3R,5S,8Z,12E,14R,15R)-14-hydroxy-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one is C=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@]1(CO)CC/C=C(/C)CC/C=C(\C)[C@H]2O.
What is the InChIKey of (1R,3R,5S,8Z,12E,14R,15R)-14-hydroxy-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one?
The InChIKey is MULWDJOXRRXULO-QCQAQYAYSA-N. The full InChI is InChI=1S/C20H28O5/c1-12-6-4-8-13(2)17(22)18-15(14(3)19(23)24-18)10-16-20(11-21,25-16)9-5-7-12/h7-8,15-18,21-22H,3-6,9-11H2,1-2H3/b12-7-,13-8+/t15-,16-,17-,18-,20+/m1/s1.
What are the key properties of (1R,3R,5S,8Z,12E,14R,15R)-14-hydroxy-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one?
(1R,3R,5S,8Z,12E,14R,15R)-14-hydroxy-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one has a molecular weight of 348.44 g/mol, XLogP of 2.43, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S,8Z,12E,14R,15R)-14-hydroxy-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one is sourced from PubChem (CID 162846533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).