(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

C20H30O3 — CID 155900037

IUPAC(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
SMILESCC(C)C1=C2[C@H]3CC4OC(O)(C=C4CO)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C20H30O3/c1-12(2)14-5-6-18(3)7-8-19(4)15(17(14)18)9-16-13(11-21)10-20(19,22)23-16/h10,12,15-16,21-22H,5-9,11H2,1-4H3/t15-,16?,18-,19-,20?/m1/s1
InChIKeyVUPKBPVGOKWIGI-NBMOXYKNSA-N
MW318.46 g/mol
LogP3.57
Rot. Bonds2

About (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

(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 (PubChem CID 155900037) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155900037
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(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
SMILESCC(C)C1=C2[C@H]3CC4OC(O)(C=C4CO)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C20H30O3/c1-12(2)14-5-6-18(3)7-8-19(4)15(17(14)18)9-16-13(11-21)10-20(19,22)23-16/h10,12,15-16,21-22H,5-9,11H2,1-4H3/t15-,16?,18-,19-,20?/m1/s1
InChIKeyVUPKBPVGOKWIGI-NBMOXYKNSA-N
XLogP3.57
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C1=C2[C@H]3CC4OC(O)(C=C4CO)[C@]3(C)CC[C@@]2(C)CC1.
What is the InChIKey of (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?
The InChIKey is VUPKBPVGOKWIGI-NBMOXYKNSA-N. The full InChI is InChI=1S/C20H30O3/c1-12(2)14-5-6-18(3)7-8-19(4)15(17(14)18)9-16-13(11-21)10-20(19,22)23-16/h10,12,15-16,21-22H,5-9,11H2,1-4H3/t15-,16?,18-,19-,20?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 318.46 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155900037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).