(1S,4S,9S,10R,12R)-5,5,9-trimethyl-12-prop-1-ynyl-13-oxatetracyclo[8.4.0.01,12.04,9]tetradecane

C19H28O — CID 11140255

IUPAC(1S,4S,9S,10R,12R)-5,5,9-trimethyl-12-prop-1-ynyl-13-oxatetracyclo[8.4.0.01,12.04,9]tetradecane
SMILESCC#C[C@]12C[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]31CO2
InChIInChI=1S/C19H28O/c1-5-8-19-12-15-17(4)10-6-9-16(2,3)14(17)7-11-18(15,19)13-20-19/h14-15H,6-7,9-13H2,1-4H3/t14-,15+,17-,18+,19-/m0/s1
InChIKeyCAWXCTOGJHIAHK-BVRUVYRISA-N
MW272.43 g/mol
LogP4.41
Rot. Bonds

About (1S,4S,9S,10R,12R)-5,5,9-trimethyl-12-prop-1-ynyl-13-oxatetracyclo[8.4.0.01,12.04,9]tetradecane

(1S,4S,9S,10R,12R)-5,5,9-trimethyl-12-prop-1-ynyl-13-oxatetracyclo[8.4.0.01,12.04,9]tetradecane (PubChem CID 11140255) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is (1S,4S,9S,10R,12R)-5,5,9-trimethyl-12-prop-1-ynyl-13-oxatetracyclo[8.4.0.01,12.04,9]tetradecane.

Molecular Properties

Compound Name(1S,4S,9S,10R,12R)-5,5,9-trimethyl-12-prop-1-ynyl-13-oxatetracyclo[8.4.0.01,12.04,9]tetradecane
PubChem CID11140255
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Name(1S,4S,9S,10R,12R)-5,5,9-trimethyl-12-prop-1-ynyl-13-oxatetracyclo[8.4.0.01,12.04,9]tetradecane
SMILESCC#C[C@]12C[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]31CO2
InChIInChI=1S/C19H28O/c1-5-8-19-12-15-17(4)10-6-9-16(2,3)14(17)7-11-18(15,19)13-20-19/h14-15H,6-7,9-13H2,1-4H3/t14-,15+,17-,18+,19-/m0/s1
InChIKeyCAWXCTOGJHIAHK-BVRUVYRISA-N
XLogP4.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,4S,9S,10R,12R)-5,5,9-trimethyl-12-prop-1-ynyl-13-oxatetracyclo[8.4.0.01,12.04,9]tetradecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,4S,9S,10R,12R)-5,5,9-trimethyl-12-prop-2-enyl-13-oxatetracyclo[8.4.0.01,12.04,9]tetradecane
CID 11119291
(3aR,9aS,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 11107366
(3aS,5aS,9aR,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 12838595
4,4,8,8a-tetramethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxirane]
CID 91196169
CID 59886608
CID 59886608
(4aR,10aS,10bR)-3,3,4a,7,7,10a-hexamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
CID 134865617
(1S,4R,9R,10S,13S,14R,16S)-5,5,9,13-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane
CID 163016119
(4aS,4bS,8aS,10aR)-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene
CID 162890936
2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene
CID 14264198
(4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene
CID 15600013
3,4a,7,7,10a-pentamethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene
CID 619276
(2R,4aR,4bS,8aS,10aR)-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-diol
CID 53236772

Frequently Asked Questions

What is the IUPAC name of (1S,4S,9S,10R,12R)-5,5,9-trimethyl-12-prop-1-ynyl-13-oxatetracyclo[8.4.0.01,12.04,9]tetradecane?
The IUPAC name of (1S,4S,9S,10R,12R)-5,5,9-trimethyl-12-prop-1-ynyl-13-oxatetracyclo[8.4.0.01,12.04,9]tetradecane (CID 11140255) is (1S,4S,9S,10R,12R)-5,5,9-trimethyl-12-prop-1-ynyl-13-oxatetracyclo[8.4.0.01,12.04,9]tetradecane.
What is the SMILES notation for (1S,4S,9S,10R,12R)-5,5,9-trimethyl-12-prop-1-ynyl-13-oxatetracyclo[8.4.0.01,12.04,9]tetradecane?
The canonical SMILES for (1S,4S,9S,10R,12R)-5,5,9-trimethyl-12-prop-1-ynyl-13-oxatetracyclo[8.4.0.01,12.04,9]tetradecane is CC#C[C@]12C[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]31CO2.
What is the InChIKey of (1S,4S,9S,10R,12R)-5,5,9-trimethyl-12-prop-1-ynyl-13-oxatetracyclo[8.4.0.01,12.04,9]tetradecane?
The InChIKey is CAWXCTOGJHIAHK-BVRUVYRISA-N. The full InChI is InChI=1S/C19H28O/c1-5-8-19-12-15-17(4)10-6-9-16(2,3)14(17)7-11-18(15,19)13-20-19/h14-15H,6-7,9-13H2,1-4H3/t14-,15+,17-,18+,19-/m0/s1.
What are the key properties of (1S,4S,9S,10R,12R)-5,5,9-trimethyl-12-prop-1-ynyl-13-oxatetracyclo[8.4.0.01,12.04,9]tetradecane?
(1S,4S,9S,10R,12R)-5,5,9-trimethyl-12-prop-1-ynyl-13-oxatetracyclo[8.4.0.01,12.04,9]tetradecane has a molecular weight of 272.43 g/mol, XLogP of 4.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,9S,10R,12R)-5,5,9-trimethyl-12-prop-1-ynyl-13-oxatetracyclo[8.4.0.01,12.04,9]tetradecane is sourced from PubChem (CID 11140255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).