(1R,4R,5S,6E,10S,12S)-7,12-dimethyl-4-propan-2-yl-11,15-dioxatetracyclo[12.2.1.01,5.010,12]heptadeca-6,14(17)-dien-16-one

C20H28O3 — CID 46872826

IUPAC(1R,4R,5S,6E,10S,12S)-7,12-dimethyl-4-propan-2-yl-11,15-dioxatetracyclo[12.2.1.01,5.010,12]heptadeca-6,14(17)-dien-16-one
SMILESC/C1=C/[C@@H]2[C@@H](C(C)C)CC[C@]23C=C(C[C@]2(C)O[C@H]2CC1)OC3=O
InChIInChI=1S/C20H28O3/c1-12(2)15-7-8-20-11-14(22-18(20)21)10-19(4)17(23-19)6-5-13(3)9-16(15)20/h9,11-12,15-17H,5-8,10H2,1-4H3/b13-9-/t15-,16-,17+,19+,20+/m1/s1
InChIKeyJRPGEZVMIUIJJZ-ZYNGHYNBSA-N
MW316.44 g/mol
LogP4.38
Rot. Bonds1

About (1R,4R,5S,6E,10S,12S)-7,12-dimethyl-4-propan-2-yl-11,15-dioxatetracyclo[12.2.1.01,5.010,12]heptadeca-6,14(17)-dien-16-one

(1R,4R,5S,6E,10S,12S)-7,12-dimethyl-4-propan-2-yl-11,15-dioxatetracyclo[12.2.1.01,5.010,12]heptadeca-6,14(17)-dien-16-one (PubChem CID 46872826) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,4R,5S,6E,10S,12S)-7,12-dimethyl-4-propan-2-yl-11,15-dioxatetracyclo[12.2.1.01,5.010,12]heptadeca-6,14(17)-dien-16-one.

Molecular Properties

Compound Name(1R,4R,5S,6E,10S,12S)-7,12-dimethyl-4-propan-2-yl-11,15-dioxatetracyclo[12.2.1.01,5.010,12]heptadeca-6,14(17)-dien-16-one
PubChem CID46872826
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,4R,5S,6E,10S,12S)-7,12-dimethyl-4-propan-2-yl-11,15-dioxatetracyclo[12.2.1.01,5.010,12]heptadeca-6,14(17)-dien-16-one
SMILESC/C1=C/[C@@H]2[C@@H](C(C)C)CC[C@]23C=C(C[C@]2(C)O[C@H]2CC1)OC3=O
InChIInChI=1S/C20H28O3/c1-12(2)15-7-8-20-11-14(22-18(20)21)10-19(4)17(23-19)6-5-13(3)9-16(15)20/h9,11-12,15-17H,5-8,10H2,1-4H3/b13-9-/t15-,16-,17+,19+,20+/m1/s1
InChIKeyJRPGEZVMIUIJJZ-ZYNGHYNBSA-N
XLogP4.38
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4R,5S,6E,10S,12S)-7,12-dimethyl-4-propan-2-yl-11,15-dioxatetracyclo[12.2.1.01,5.010,12]heptadeca-6,14(17)-dien-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,6E,10S,12S)-7,12-dimethyl-4-propan-2-yl-11,15-dioxatetracyclo[12.2.1.01,5.010,12]heptadeca-6,14(17)-dien-16-one?
The IUPAC name of (1R,4R,5S,6E,10S,12S)-7,12-dimethyl-4-propan-2-yl-11,15-dioxatetracyclo[12.2.1.01,5.010,12]heptadeca-6,14(17)-dien-16-one (CID 46872826) is (1R,4R,5S,6E,10S,12S)-7,12-dimethyl-4-propan-2-yl-11,15-dioxatetracyclo[12.2.1.01,5.010,12]heptadeca-6,14(17)-dien-16-one.
What is the SMILES notation for (1R,4R,5S,6E,10S,12S)-7,12-dimethyl-4-propan-2-yl-11,15-dioxatetracyclo[12.2.1.01,5.010,12]heptadeca-6,14(17)-dien-16-one?
The canonical SMILES for (1R,4R,5S,6E,10S,12S)-7,12-dimethyl-4-propan-2-yl-11,15-dioxatetracyclo[12.2.1.01,5.010,12]heptadeca-6,14(17)-dien-16-one is C/C1=C/[C@@H]2[C@@H](C(C)C)CC[C@]23C=C(C[C@]2(C)O[C@H]2CC1)OC3=O.
What is the InChIKey of (1R,4R,5S,6E,10S,12S)-7,12-dimethyl-4-propan-2-yl-11,15-dioxatetracyclo[12.2.1.01,5.010,12]heptadeca-6,14(17)-dien-16-one?
The InChIKey is JRPGEZVMIUIJJZ-ZYNGHYNBSA-N. The full InChI is InChI=1S/C20H28O3/c1-12(2)15-7-8-20-11-14(22-18(20)21)10-19(4)17(23-19)6-5-13(3)9-16(15)20/h9,11-12,15-17H,5-8,10H2,1-4H3/b13-9-/t15-,16-,17+,19+,20+/m1/s1.
What are the key properties of (1R,4R,5S,6E,10S,12S)-7,12-dimethyl-4-propan-2-yl-11,15-dioxatetracyclo[12.2.1.01,5.010,12]heptadeca-6,14(17)-dien-16-one?
(1R,4R,5S,6E,10S,12S)-7,12-dimethyl-4-propan-2-yl-11,15-dioxatetracyclo[12.2.1.01,5.010,12]heptadeca-6,14(17)-dien-16-one has a molecular weight of 316.44 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,6E,10S,12S)-7,12-dimethyl-4-propan-2-yl-11,15-dioxatetracyclo[12.2.1.01,5.010,12]heptadeca-6,14(17)-dien-16-one is sourced from PubChem (CID 46872826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).