(1S,3R,6S,7S,10R,11S,14R)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.3.1.01,11.03,7]pentadecan-13-one

C20H32O2 — CID 162922719

IUPAC(1S,3R,6S,7S,10R,11S,14R)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.3.1.01,11.03,7]pentadecan-13-one
SMILESCC(C)[C@@H]1CC[C@]2(C)C[C@@]34O[C@@]3(CC(=O)[C@@H]4C)[C@H](C)CC[C@@H]12
InChIInChI=1S/C20H32O2/c1-12(2)15-8-9-18(5)11-20-14(4)17(21)10-19(20,22-20)13(3)6-7-16(15)18/h12-16H,6-11H2,1-5H3/t13-,14+,15+,16+,18-,19+,20+/m1/s1
InChIKeyJRGGMWWVJVRZMW-KWTCDADXSA-N
MW304.47 g/mol
LogP4.61
Rot. Bonds1

About (1S,3R,6S,7S,10R,11S,14R)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.3.1.01,11.03,7]pentadecan-13-one

(1S,3R,6S,7S,10R,11S,14R)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.3.1.01,11.03,7]pentadecan-13-one (PubChem CID 162922719) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,3R,6S,7S,10R,11S,14R)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.3.1.01,11.03,7]pentadecan-13-one.

Molecular Properties

Compound Name(1S,3R,6S,7S,10R,11S,14R)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.3.1.01,11.03,7]pentadecan-13-one
PubChem CID162922719
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,3R,6S,7S,10R,11S,14R)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.3.1.01,11.03,7]pentadecan-13-one
SMILESCC(C)[C@@H]1CC[C@]2(C)C[C@@]34O[C@@]3(CC(=O)[C@@H]4C)[C@H](C)CC[C@@H]12
InChIInChI=1S/C20H32O2/c1-12(2)15-8-9-18(5)11-20-14(4)17(21)10-19(20,22-20)13(3)6-7-16(15)18/h12-16H,6-11H2,1-5H3/t13-,14+,15+,16+,18-,19+,20+/m1/s1
InChIKeyJRGGMWWVJVRZMW-KWTCDADXSA-N
XLogP4.61
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3R,6S,7S,10R,11S,14R)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.3.1.01,11.03,7]pentadecan-13-one with MolForge

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Related Compounds

(1R,3R,6R,7S,10S,11S,13S,15R)-3,10,15-trimethyl-6-propan-2-yl-12,16-dioxapentacyclo[9.5.0.01,15.03,7.011,13]hexadecane
CID 11822870
(1S,7S,8R,11R,12S)-7-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-3-en-5-one
CID 135022027
(1R,4R,8S,11S,12R)-4-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-3(7)-en-6-one
CID 52951744
3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),11-diene
CID 14379068
3a-hydroxy-1,4,8a-trimethyl-6-propan-2-yl-3,4,5,5a,6,7,8,9-octahydrocyclopenta[f]azulen-2-one
CID 162977968
(3aS,4S,5aS,6R,8aR)-3a-hydroxy-1,4,8a-trimethyl-6-propan-2-yl-3,4,5,5a,6,7,8,9-octahydrocyclopenta[f]azulen-2-one
CID 162977969
(1S,4R,5R)-1-methyl-4-propan-2-ylbicyclo[3.2.1]octane-6,8-dione
CID 53360068
(2R,3S,6R,7R,10R,13S,16S,17R)-2,6,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene
CID 163358943
(3S,3aS,7aR)-7a-methyl-6-phenylselanyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
CID 10089160
1-hydroxy-2,7,11,14-tetramethyl-17-propan-2-yl-3-oxapentacyclo[10.7.0.02,4.04,8.014,18]nonadecan-16-one
CID 53463029
(1R,6R,10R)-10-methyl-7-propan-2-yltricyclo[4.4.0.01,5]decan-4-one
CID 135016246
(1R,5S,6S,7S,10R)-10-methyl-7-propan-2-yltricyclo[4.4.0.01,5]decan-4-one
CID 102420515

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,7S,10R,11S,14R)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.3.1.01,11.03,7]pentadecan-13-one?
The IUPAC name of (1S,3R,6S,7S,10R,11S,14R)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.3.1.01,11.03,7]pentadecan-13-one (CID 162922719) is (1S,3R,6S,7S,10R,11S,14R)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.3.1.01,11.03,7]pentadecan-13-one.
What is the SMILES notation for (1S,3R,6S,7S,10R,11S,14R)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.3.1.01,11.03,7]pentadecan-13-one?
The canonical SMILES for (1S,3R,6S,7S,10R,11S,14R)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.3.1.01,11.03,7]pentadecan-13-one is CC(C)[C@@H]1CC[C@]2(C)C[C@@]34O[C@@]3(CC(=O)[C@@H]4C)[C@H](C)CC[C@@H]12.
What is the InChIKey of (1S,3R,6S,7S,10R,11S,14R)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.3.1.01,11.03,7]pentadecan-13-one?
The InChIKey is JRGGMWWVJVRZMW-KWTCDADXSA-N. The full InChI is InChI=1S/C20H32O2/c1-12(2)15-8-9-18(5)11-20-14(4)17(21)10-19(20,22-20)13(3)6-7-16(15)18/h12-16H,6-11H2,1-5H3/t13-,14+,15+,16+,18-,19+,20+/m1/s1.
What are the key properties of (1S,3R,6S,7S,10R,11S,14R)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.3.1.01,11.03,7]pentadecan-13-one?
(1S,3R,6S,7S,10R,11S,14R)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.3.1.01,11.03,7]pentadecan-13-one has a molecular weight of 304.47 g/mol, XLogP of 4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,7S,10R,11S,14R)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.3.1.01,11.03,7]pentadecan-13-one is sourced from PubChem (CID 162922719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).