(2R,5S,10R,12R)-13-(hydroxymethyl)-8-(1-hydroxypropan-2-yl)-2,5-dimethyl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol

C20H28O4 — CID 139583114

IUPAC(2R,5S,10R,12R)-13-(hydroxymethyl)-8-(1-hydroxypropan-2-yl)-2,5-dimethyl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol
SMILESCC(CO)C1=C2[C@H]3C[C@H]4OC(O)(C=C4CO)[C@]3(C)CC[C@@]2(C)C=C1
InChIInChI=1S/C20H28O4/c1-12(10-21)14-4-5-18(2)6-7-19(3)15(17(14)18)8-16-13(11-22)9-20(19,23)24-16/h4-5,9,12,15-16,21-23H,6-8,10-11H2,1-3H3/t12?,15-,16-,18-,19-,20?/m1/s1
InChIKeyBVZWEPLMRFYTFZ-JAVSHELASA-N
MW332.44 g/mol
LogP2.31
Rot. Bonds3

About (2R,5S,10R,12R)-13-(hydroxymethyl)-8-(1-hydroxypropan-2-yl)-2,5-dimethyl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol

(2R,5S,10R,12R)-13-(hydroxymethyl)-8-(1-hydroxypropan-2-yl)-2,5-dimethyl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol (PubChem CID 139583114) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (2R,5S,10R,12R)-13-(hydroxymethyl)-8-(1-hydroxypropan-2-yl)-2,5-dimethyl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol.

Molecular Properties

Compound Name(2R,5S,10R,12R)-13-(hydroxymethyl)-8-(1-hydroxypropan-2-yl)-2,5-dimethyl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol
PubChem CID139583114
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(2R,5S,10R,12R)-13-(hydroxymethyl)-8-(1-hydroxypropan-2-yl)-2,5-dimethyl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol
SMILESCC(CO)C1=C2[C@H]3C[C@H]4OC(O)(C=C4CO)[C@]3(C)CC[C@@]2(C)C=C1
InChIInChI=1S/C20H28O4/c1-12(10-21)14-4-5-18(2)6-7-19(3)15(17(14)18)8-16-13(11-22)9-20(19,23)24-16/h4-5,9,12,15-16,21-23H,6-8,10-11H2,1-3H3/t12?,15-,16-,18-,19-,20?/m1/s1
InChIKeyBVZWEPLMRFYTFZ-JAVSHELASA-N
XLogP2.31
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,5S,10R,12R)-13-(hydroxymethyl)-8-(1-hydroxypropan-2-yl)-2,5-dimethyl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cyahookerin B
CID 145720984
[(1R,2R,5R,10R,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-13-yl]methyl acetate
CID 102012690
Allocyathin B3
CID 101306690
[(1R,2R,5R,10S,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-13-yl]methyl acetate
CID 163039443
Cyathin X
CID 170989547
Erinacine I
CID 165365826
(1R,2R,5R,10S,12R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-1-ol
CID 135020865
(2R,5R,10R,12R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-1-ol
CID 135028223
(2R,5S,10R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol
CID 135033189
Tetrahydrogossypibetilene
CID 101306802
(2R,5R,10R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-1-ol
CID 155900037
[(1R,2R,5S,10R,12R)-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-13-yl]methanol
CID 12989800

Frequently Asked Questions

What is the IUPAC name of (2R,5S,10R,12R)-13-(hydroxymethyl)-8-(1-hydroxypropan-2-yl)-2,5-dimethyl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol?
The IUPAC name of (2R,5S,10R,12R)-13-(hydroxymethyl)-8-(1-hydroxypropan-2-yl)-2,5-dimethyl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol (CID 139583114) is (2R,5S,10R,12R)-13-(hydroxymethyl)-8-(1-hydroxypropan-2-yl)-2,5-dimethyl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol.
What is the SMILES notation for (2R,5S,10R,12R)-13-(hydroxymethyl)-8-(1-hydroxypropan-2-yl)-2,5-dimethyl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol?
The canonical SMILES for (2R,5S,10R,12R)-13-(hydroxymethyl)-8-(1-hydroxypropan-2-yl)-2,5-dimethyl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol is CC(CO)C1=C2[C@H]3C[C@H]4OC(O)(C=C4CO)[C@]3(C)CC[C@@]2(C)C=C1.
What is the InChIKey of (2R,5S,10R,12R)-13-(hydroxymethyl)-8-(1-hydroxypropan-2-yl)-2,5-dimethyl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol?
The InChIKey is BVZWEPLMRFYTFZ-JAVSHELASA-N. The full InChI is InChI=1S/C20H28O4/c1-12(10-21)14-4-5-18(2)6-7-19(3)15(17(14)18)8-16-13(11-22)9-20(19,23)24-16/h4-5,9,12,15-16,21-23H,6-8,10-11H2,1-3H3/t12?,15-,16-,18-,19-,20?/m1/s1.
What are the key properties of (2R,5S,10R,12R)-13-(hydroxymethyl)-8-(1-hydroxypropan-2-yl)-2,5-dimethyl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol?
(2R,5S,10R,12R)-13-(hydroxymethyl)-8-(1-hydroxypropan-2-yl)-2,5-dimethyl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol has a molecular weight of 332.44 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,10R,12R)-13-(hydroxymethyl)-8-(1-hydroxypropan-2-yl)-2,5-dimethyl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol is sourced from PubChem (CID 139583114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).