(1R,4R,5S,8S,12S)-4,11,11,12-tetramethyl-7,13-dioxatetracyclo[6.3.1.11,4.05,12]tridecan-6-one

C15H22O3 — CID 102274911

IUPAC(1R,4R,5S,8S,12S)-4,11,11,12-tetramethyl-7,13-dioxatetracyclo[6.3.1.11,4.05,12]tridecan-6-one
SMILESCC1(C)CC[C@@H]2OC(=O)[C@H]3[C@]2(C)[C@@]12CC[C@@]3(C)O2
InChIInChI=1S/C15H22O3/c1-12(2)6-5-9-14(4)10(11(16)17-9)13(3)7-8-15(12,14)18-13/h9-10H,5-8H2,1-4H3/t9-,10+,13+,14+,15+/m0/s1
InChIKeyKCRZLEXBOJWAJO-HFTJKPBSSA-N
MW250.34 g/mol
LogP2.68
Rot. Bonds

About (1R,4R,5S,8S,12S)-4,11,11,12-tetramethyl-7,13-dioxatetracyclo[6.3.1.11,4.05,12]tridecan-6-one

(1R,4R,5S,8S,12S)-4,11,11,12-tetramethyl-7,13-dioxatetracyclo[6.3.1.11,4.05,12]tridecan-6-one (PubChem CID 102274911) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,4R,5S,8S,12S)-4,11,11,12-tetramethyl-7,13-dioxatetracyclo[6.3.1.11,4.05,12]tridecan-6-one.

Molecular Properties

Compound Name(1R,4R,5S,8S,12S)-4,11,11,12-tetramethyl-7,13-dioxatetracyclo[6.3.1.11,4.05,12]tridecan-6-one
PubChem CID102274911
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1R,4R,5S,8S,12S)-4,11,11,12-tetramethyl-7,13-dioxatetracyclo[6.3.1.11,4.05,12]tridecan-6-one
SMILESCC1(C)CC[C@@H]2OC(=O)[C@H]3[C@]2(C)[C@@]12CC[C@@]3(C)O2
InChIInChI=1S/C15H22O3/c1-12(2)6-5-9-14(4)10(11(16)17-9)13(3)7-8-15(12,14)18-13/h9-10H,5-8H2,1-4H3/t9-,10+,13+,14+,15+/m0/s1
InChIKeyKCRZLEXBOJWAJO-HFTJKPBSSA-N
XLogP2.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,4R,5S,8S,12S)-4,11,11,12-tetramethyl-7,13-dioxatetracyclo[6.3.1.11,4.05,12]tridecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,8S,12S)-4,11,11,12-tetramethyl-7,13-dioxatetracyclo[6.3.1.11,4.05,12]tridecan-6-one?
The IUPAC name of (1R,4R,5S,8S,12S)-4,11,11,12-tetramethyl-7,13-dioxatetracyclo[6.3.1.11,4.05,12]tridecan-6-one (CID 102274911) is (1R,4R,5S,8S,12S)-4,11,11,12-tetramethyl-7,13-dioxatetracyclo[6.3.1.11,4.05,12]tridecan-6-one.
What is the SMILES notation for (1R,4R,5S,8S,12S)-4,11,11,12-tetramethyl-7,13-dioxatetracyclo[6.3.1.11,4.05,12]tridecan-6-one?
The canonical SMILES for (1R,4R,5S,8S,12S)-4,11,11,12-tetramethyl-7,13-dioxatetracyclo[6.3.1.11,4.05,12]tridecan-6-one is CC1(C)CC[C@@H]2OC(=O)[C@H]3[C@]2(C)[C@@]12CC[C@@]3(C)O2.
What is the InChIKey of (1R,4R,5S,8S,12S)-4,11,11,12-tetramethyl-7,13-dioxatetracyclo[6.3.1.11,4.05,12]tridecan-6-one?
The InChIKey is KCRZLEXBOJWAJO-HFTJKPBSSA-N. The full InChI is InChI=1S/C15H22O3/c1-12(2)6-5-9-14(4)10(11(16)17-9)13(3)7-8-15(12,14)18-13/h9-10H,5-8H2,1-4H3/t9-,10+,13+,14+,15+/m0/s1.
What are the key properties of (1R,4R,5S,8S,12S)-4,11,11,12-tetramethyl-7,13-dioxatetracyclo[6.3.1.11,4.05,12]tridecan-6-one?
(1R,4R,5S,8S,12S)-4,11,11,12-tetramethyl-7,13-dioxatetracyclo[6.3.1.11,4.05,12]tridecan-6-one has a molecular weight of 250.34 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,8S,12S)-4,11,11,12-tetramethyl-7,13-dioxatetracyclo[6.3.1.11,4.05,12]tridecan-6-one is sourced from PubChem (CID 102274911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).