[(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

C21H30O3 — CID 12989800

IUPAC[(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
SMILESCO[C@@]12C=C(CO)[C@@H](C[C@@H]3C4=C(C(C)C)C=C[C@]4(C)CC[C@]31C)O2
InChIInChI=1S/C21H30O3/c1-13(2)15-6-7-19(3)8-9-20(4)16(18(15)19)10-17-14(12-22)11-21(20,23-5)24-17/h6-7,11,13,16-17,22H,8-10,12H2,1-5H3/t16-,17-,19-,20-,21-/m1/s1
InChIKeyDCBQWTJADDKIIR-XGAGZNTDSA-N
MW330.47 g/mol
LogP4.00
Rot. Bonds3

About [(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

[(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 (PubChem CID 12989800) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID12989800
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name[(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
SMILESCO[C@@]12C=C(CO)[C@@H](C[C@@H]3C4=C(C(C)C)C=C[C@]4(C)CC[C@]31C)O2
InChIInChI=1S/C21H30O3/c1-13(2)15-6-7-19(3)8-9-20(4)16(18(15)19)10-17-14(12-22)11-21(20,23-5)24-17/h6-7,11,13,16-17,22H,8-10,12H2,1-5H3/t16-,17-,19-,20-,21-/m1/s1
InChIKeyDCBQWTJADDKIIR-XGAGZNTDSA-N
XLogP4.00
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@@]12C=C(CO)[C@@H](C[C@@H]3C4=C(C(C)C)C=C[C@]4(C)CC[C@]31C)O2.
What is the InChIKey of [(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?
The InChIKey is DCBQWTJADDKIIR-XGAGZNTDSA-N. The full InChI is InChI=1S/C21H30O3/c1-13(2)15-6-7-19(3)8-9-20(4)16(18(15)19)10-17-14(12-22)11-21(20,23-5)24-17/h6-7,11,13,16-17,22H,8-10,12H2,1-5H3/t16-,17-,19-,20-,21-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 330.47 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 12989800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).