(1S,2R,7S,8R,17R)-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-10,13-diene-12,15-dione

C20H24O3 — CID 101485501

IUPAC(1S,2R,7S,8R,17R)-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-10,13-diene-12,15-dione
SMILESCC1=C2C(=O)C3=CC[C@H]4[C@@](C)(CCC5C[C@@]54C)[C@@H]3C[C@H]2OC1=O
InChIInChI=1S/C20H24O3/c1-10-16-14(23-18(10)22)8-13-12(17(16)21)4-5-15-19(13,2)7-6-11-9-20(11,15)3/h4,11,13-15H,5-9H2,1-3H3/t11?,13-,14-,15+,19+,20+/m1/s1
InChIKeyKIQWNCGQYMBUGO-WQQVWZHOSA-N
MW312.41 g/mol
LogP3.59
Rot. Bonds

About (1S,2R,7S,8R,17R)-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-10,13-diene-12,15-dione

(1S,2R,7S,8R,17R)-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-10,13-diene-12,15-dione (PubChem CID 101485501) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (1S,2R,7S,8R,17R)-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-10,13-diene-12,15-dione.

Molecular Properties

Compound Name(1S,2R,7S,8R,17R)-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-10,13-diene-12,15-dione
PubChem CID101485501
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(1S,2R,7S,8R,17R)-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-10,13-diene-12,15-dione
SMILESCC1=C2C(=O)C3=CC[C@H]4[C@@](C)(CCC5C[C@@]54C)[C@@H]3C[C@H]2OC1=O
InChIInChI=1S/C20H24O3/c1-10-16-14(23-18(10)22)8-13-12(17(16)21)4-5-15-19(13,2)7-6-11-9-20(11,15)3/h4,11,13-15H,5-9H2,1-3H3/t11?,13-,14-,15+,19+,20+/m1/s1
InChIKeyKIQWNCGQYMBUGO-WQQVWZHOSA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2R,7S,8R,17R)-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-10,13-diene-12,15-dione with MolForge

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Related Compounds

2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-10,13-diene-12,15-dione
CID 74959289
2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-11,13-dien-15-one
CID 162966421
(1R,4R,5S,7R,10R,11S,13R,18S)-5,10,16-trimethyl-14,19-dioxahexacyclo[9.8.0.01,18.04,10.05,7.013,17]nonadec-16-en-15-one
CID 10903129
(2R,6aS,10aS,10bR)-2-[(E)-but-2-en-2-yl]-7,7,10a-trimethyl-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one
CID 15867281
(4R,4aS,11aR,11bS)-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
CID 134838383
(4aR,10aR,11aR,11bR)-4,4,8,11b-tetramethyl-1,3,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2,9-dione
CID 10710386
(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-3-one
CID 10960421
(1S,2R,8R,10Z,14R,15R)-1,5,10,14-tetramethyl-7,18-dioxatetracyclo[13.2.1.02,14.04,8]octadeca-4,10-dien-6-one
CID 102010168
(5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl) acetate
CID 72758023
(1aR,3aR,5S,7bS)-1a,3a,5,7b-tetramethyl-1b,2,3,5,6,7,7a,8,9,9a-decahydro-1H-cyclopropa[a]phenanthren-4-one
CID 10492588
[(5aR,7S,9aS)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl] acetate
CID 162899254
(5aS,5bR,7aS,11aS,11bS,13R,13aS,13bR)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-3-one
CID 163013496

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,8R,17R)-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-10,13-diene-12,15-dione?
The IUPAC name of (1S,2R,7S,8R,17R)-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-10,13-diene-12,15-dione (CID 101485501) is (1S,2R,7S,8R,17R)-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-10,13-diene-12,15-dione.
What is the SMILES notation for (1S,2R,7S,8R,17R)-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-10,13-diene-12,15-dione?
The canonical SMILES for (1S,2R,7S,8R,17R)-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-10,13-diene-12,15-dione is CC1=C2C(=O)C3=CC[C@H]4[C@@](C)(CCC5C[C@@]54C)[C@@H]3C[C@H]2OC1=O.
What is the InChIKey of (1S,2R,7S,8R,17R)-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-10,13-diene-12,15-dione?
The InChIKey is KIQWNCGQYMBUGO-WQQVWZHOSA-N. The full InChI is InChI=1S/C20H24O3/c1-10-16-14(23-18(10)22)8-13-12(17(16)21)4-5-15-19(13,2)7-6-11-9-20(11,15)3/h4,11,13-15H,5-9H2,1-3H3/t11?,13-,14-,15+,19+,20+/m1/s1.
What are the key properties of (1S,2R,7S,8R,17R)-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-10,13-diene-12,15-dione?
(1S,2R,7S,8R,17R)-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-10,13-diene-12,15-dione has a molecular weight of 312.41 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,8R,17R)-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-10,13-diene-12,15-dione is sourced from PubChem (CID 101485501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).