(1S,2S,5R,10S,12S)-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-dien-13-one

C20H28O3 — CID 101347729

IUPAC(1S,2S,5R,10S,12S)-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-dien-13-one
SMILESCO[C@]12CC(=O)[C@H](C[C@H]3C4=C(C(C)C)C=C[C@@]4(C)CC[C@@]31C)O2
InChIInChI=1S/C20H28O3/c1-12(2)13-6-7-18(3)8-9-19(4)14(17(13)18)10-16-15(21)11-20(19,22-5)23-16/h6-7,12,14,16H,8-11H2,1-5H3/t14-,16-,18-,19-,20-/m0/s1
InChIKeyALJJGCQCHXIHFX-IQLMPHEPSA-N
MW316.44 g/mol
LogP4.04
Rot. Bonds2

About (1S,2S,5R,10S,12S)-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-dien-13-one

(1S,2S,5R,10S,12S)-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-dien-13-one (PubChem CID 101347729) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,2S,5R,10S,12S)-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-dien-13-one.

Molecular Properties

Compound Name(1S,2S,5R,10S,12S)-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-dien-13-one
PubChem CID101347729
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1S,2S,5R,10S,12S)-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-dien-13-one
SMILESCO[C@]12CC(=O)[C@H](C[C@H]3C4=C(C(C)C)C=C[C@@]4(C)CC[C@@]31C)O2
InChIInChI=1S/C20H28O3/c1-12(2)13-6-7-18(3)8-9-19(4)14(17(13)18)10-16-15(21)11-20(19,22-5)23-16/h6-7,12,14,16H,8-11H2,1-5H3/t14-,16-,18-,19-,20-/m0/s1
InChIKeyALJJGCQCHXIHFX-IQLMPHEPSA-N
XLogP4.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2S,5R,10S,12S)-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-dien-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,10S,12S)-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-dien-13-one?
The IUPAC name of (1S,2S,5R,10S,12S)-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-dien-13-one (CID 101347729) is (1S,2S,5R,10S,12S)-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-dien-13-one.
What is the SMILES notation for (1S,2S,5R,10S,12S)-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-dien-13-one?
The canonical SMILES for (1S,2S,5R,10S,12S)-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-dien-13-one is CO[C@]12CC(=O)[C@H](C[C@H]3C4=C(C(C)C)C=C[C@@]4(C)CC[C@@]31C)O2.
What is the InChIKey of (1S,2S,5R,10S,12S)-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-dien-13-one?
The InChIKey is ALJJGCQCHXIHFX-IQLMPHEPSA-N. The full InChI is InChI=1S/C20H28O3/c1-12(2)13-6-7-18(3)8-9-19(4)14(17(13)18)10-16-15(21)11-20(19,22-5)23-16/h6-7,12,14,16H,8-11H2,1-5H3/t14-,16-,18-,19-,20-/m0/s1.
What are the key properties of (1S,2S,5R,10S,12S)-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-dien-13-one?
(1S,2S,5R,10S,12S)-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-dien-13-one has a molecular weight of 316.44 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,10S,12S)-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-dien-13-one is sourced from PubChem (CID 101347729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).