15-chloro-2,16-dimethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-ene-14-carbaldehyde

C20H29ClO2 — CID 123562669

IUPAC15-chloro-2,16-dimethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-ene-14-carbaldehyde
SMILESCC12CCC3C(CCC4COCCCC43C)C1CC(C=O)=C2Cl
InChIInChI=1S/C20H29ClO2/c1-19-7-3-9-23-12-14(19)4-5-15-16(19)6-8-20(2)17(15)10-13(11-22)18(20)21/h11,14-17H,3-10,12H2,1-2H3
InChIKeyQULNTRROHCHSAR-UHFFFAOYSA-N
MW336.90 g/mol
LogP4.96
Rot. Bonds1

About 15-chloro-2,16-dimethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-ene-14-carbaldehyde

15-chloro-2,16-dimethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-ene-14-carbaldehyde (PubChem CID 123562669) has the molecular formula C20H29ClO2 and a molecular weight of 336.90 g/mol. Its IUPAC name is 15-chloro-2,16-dimethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-ene-14-carbaldehyde.

Molecular Properties

Compound Name15-chloro-2,16-dimethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-ene-14-carbaldehyde
PubChem CID123562669
Molecular FormulaC20H29ClO2
Molecular Weight336.90 g/mol
Exact Mass336.19
IUPAC Name15-chloro-2,16-dimethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-ene-14-carbaldehyde
SMILESCC12CCC3C(CCC4COCCCC43C)C1CC(C=O)=C2Cl
InChIInChI=1S/C20H29ClO2/c1-19-7-3-9-23-12-14(19)4-5-15-16(19)6-8-20(2)17(15)10-13(11-22)18(20)21/h11,14-17H,3-10,12H2,1-2H3
InChIKeyQULNTRROHCHSAR-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.90
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 15-chloro-2,16-dimethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-ene-14-carbaldehyde with MolForge

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Related Compounds

(3S,5S,8R,9S,10S,13S,14S)-17-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbaldehyde
CID 58356540
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-16,17-dione
CID 67024949
(3R,8R,9S,10S,13S,14S,17E)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
CID 134136838
(8R,9S,10S,13S,14R)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 173292292
(8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 18607928
(5R,8S,9R,10S,13S,14R,16E)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11891900
(4aS,4bR,6aR,10aS,10bR,12aS)-2-hydroxy-10a,12a-dimethyl-4a,4b,5,6,6a,7,8,9,10,10b,11,12-dodecahydro-4H-naphtho[2,1-f]isoquinoline-1,3-dione
CID 134917921
(8R,9R,10S,13S,14S)-16-bromo-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 67650259
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
4-[(5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 91370794
(4R)-4-[(8R,9S,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 152743413
(1S,2S,8S,11R,12S,17S)-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-6,16-dione
CID 167407591

Frequently Asked Questions

What is the IUPAC name of 15-chloro-2,16-dimethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-ene-14-carbaldehyde?
The IUPAC name of 15-chloro-2,16-dimethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-ene-14-carbaldehyde (CID 123562669) is 15-chloro-2,16-dimethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-ene-14-carbaldehyde.
What is the SMILES notation for 15-chloro-2,16-dimethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-ene-14-carbaldehyde?
The canonical SMILES for 15-chloro-2,16-dimethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-ene-14-carbaldehyde is CC12CCC3C(CCC4COCCCC43C)C1CC(C=O)=C2Cl.
What is the InChIKey of 15-chloro-2,16-dimethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-ene-14-carbaldehyde?
The InChIKey is QULNTRROHCHSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClO2/c1-19-7-3-9-23-12-14(19)4-5-15-16(19)6-8-20(2)17(15)10-13(11-22)18(20)21/h11,14-17H,3-10,12H2,1-2H3.
What are the key properties of 15-chloro-2,16-dimethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-ene-14-carbaldehyde?
15-chloro-2,16-dimethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-ene-14-carbaldehyde has a molecular weight of 336.90 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-2,16-dimethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-ene-14-carbaldehyde is sourced from PubChem (CID 123562669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).