(1S,2S,6R,11S,15S)-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadec-7-en-9-one

C18H26O4 — CID 10425275

IUPAC(1S,2S,6R,11S,15S)-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadec-7-en-9-one
SMILESCC1=C2C(=O)O[C@H]3CCC(C)(C)[C@H]([C@@H]4OC(C)(C)O[C@H]14)[C@@]23C
InChIInChI=1S/C18H26O4/c1-9-11-15(19)20-10-7-8-16(2,3)14(18(10,11)6)13-12(9)21-17(4,5)22-13/h10,12-14H,7-8H2,1-6H3/t10-,12+,13+,14-,18+/m0/s1
InChIKeyASQLEGXVUGDUKN-TUZUABPUSA-N
MW306.40 g/mol
LogP3.20
Rot. Bonds

About (1S,2S,6R,11S,15S)-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadec-7-en-9-one

(1S,2S,6R,11S,15S)-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadec-7-en-9-one (PubChem CID 10425275) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is (1S,2S,6R,11S,15S)-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadec-7-en-9-one.

Molecular Properties

Compound Name(1S,2S,6R,11S,15S)-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadec-7-en-9-one
PubChem CID10425275
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name(1S,2S,6R,11S,15S)-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadec-7-en-9-one
SMILESCC1=C2C(=O)O[C@H]3CCC(C)(C)[C@H]([C@@H]4OC(C)(C)O[C@H]14)[C@@]23C
InChIInChI=1S/C18H26O4/c1-9-11-15(19)20-10-7-8-16(2,3)14(18(10,11)6)13-12(9)21-17(4,5)22-13/h10,12-14H,7-8H2,1-6H3/t10-,12+,13+,14-,18+/m0/s1
InChIKeyASQLEGXVUGDUKN-TUZUABPUSA-N
XLogP3.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2S,6R,11S,15S)-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadec-7-en-9-one with MolForge

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Related Compounds

[(3aS,5aS,6R,9aS,9bR)-5-[(1S)-1-(benzenesulfonyl)but-3-enyl]-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-6-yl]oxy-tert-butyl-dimethylsilane
CID 11966399
(3aS,6R)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 130425860
(3aS,6S,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 10954196
(1S,2R,6S,7S,8S,9R,11S,15S)-9-methoxy-4,4,14,14,15-pentamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-7-ol
CID 11723912
(3aR,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 102136876
(3aR,5aS,6S,9R,9aS,9bS)-6-hydroxy-2,2,4,5a,9-pentamethyl-6,7,8,9,9a,9b-hexahydro-3aH-benzo[g][1,3]benzodioxole-5-carbaldehyde
CID 10040108
(6S)-6-ethyl-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
CID 59901822
(6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 143329157
(6S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 90733947
(3aS,6R,6aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 7107167
(3aR,6R,6aR)-2,2-dimethyl-6-(3-methylphenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 167461286
(1S,2R,4S,7S,9R,12S)-4,9-dimethyl-13-methylidene-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one
CID 101151058

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,11S,15S)-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadec-7-en-9-one?
The IUPAC name of (1S,2S,6R,11S,15S)-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadec-7-en-9-one (CID 10425275) is (1S,2S,6R,11S,15S)-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadec-7-en-9-one.
What is the SMILES notation for (1S,2S,6R,11S,15S)-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadec-7-en-9-one?
The canonical SMILES for (1S,2S,6R,11S,15S)-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadec-7-en-9-one is CC1=C2C(=O)O[C@H]3CCC(C)(C)[C@H]([C@@H]4OC(C)(C)O[C@H]14)[C@@]23C.
What is the InChIKey of (1S,2S,6R,11S,15S)-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadec-7-en-9-one?
The InChIKey is ASQLEGXVUGDUKN-TUZUABPUSA-N. The full InChI is InChI=1S/C18H26O4/c1-9-11-15(19)20-10-7-8-16(2,3)14(18(10,11)6)13-12(9)21-17(4,5)22-13/h10,12-14H,7-8H2,1-6H3/t10-,12+,13+,14-,18+/m0/s1.
What are the key properties of (1S,2S,6R,11S,15S)-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadec-7-en-9-one?
(1S,2S,6R,11S,15S)-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadec-7-en-9-one has a molecular weight of 306.40 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,11S,15S)-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadec-7-en-9-one is sourced from PubChem (CID 10425275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).