(1S,2R,4S,7R,8R,9R,10R,14S)-3,7,13-trimethyl-10-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,7.09,14]hexadec-12-en-4-ol

C20H32O3 — CID 102371789

IUPAC(1S,2R,4S,7R,8R,9R,10R,14S)-3,7,13-trimethyl-10-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,7.09,14]hexadec-12-en-4-ol
SMILESCC1=CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@@H]1O[C@H]2[C@@]2(C)CC[C@H](O)C(C)[C@H]1O2
InChIInChI=1S/C20H32O3/c1-10(2)13-7-6-11(3)15-16(13)19-20(5)9-8-14(21)12(4)17(23-20)18(15)22-19/h6,10,12-19,21H,7-9H2,1-5H3/t12?,13-,14+,15-,16-,17-,18+,19-,20-/m1/s1
InChIKeyLTTZLFAEPVRWBI-BZANGLAESA-N
MW320.47 g/mol
LogP3.56
Rot. Bonds1

About (1S,2R,4S,7R,8R,9R,10R,14S)-3,7,13-trimethyl-10-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,7.09,14]hexadec-12-en-4-ol

(1S,2R,4S,7R,8R,9R,10R,14S)-3,7,13-trimethyl-10-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,7.09,14]hexadec-12-en-4-ol (PubChem CID 102371789) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1S,2R,4S,7R,8R,9R,10R,14S)-3,7,13-trimethyl-10-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,7.09,14]hexadec-12-en-4-ol.

Molecular Properties

Compound Name(1S,2R,4S,7R,8R,9R,10R,14S)-3,7,13-trimethyl-10-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,7.09,14]hexadec-12-en-4-ol
PubChem CID102371789
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1S,2R,4S,7R,8R,9R,10R,14S)-3,7,13-trimethyl-10-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,7.09,14]hexadec-12-en-4-ol
SMILESCC1=CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@@H]1O[C@H]2[C@@]2(C)CC[C@H](O)C(C)[C@H]1O2
InChIInChI=1S/C20H32O3/c1-10(2)13-7-6-11(3)15-16(13)19-20(5)9-8-14(21)12(4)17(23-20)18(15)22-19/h6,10,12-19,21H,7-9H2,1-5H3/t12?,13-,14+,15-,16-,17-,18+,19-,20-/m1/s1
InChIKeyLTTZLFAEPVRWBI-BZANGLAESA-N
XLogP3.56
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,7R,8R,9R,10R,14S)-3,7,13-trimethyl-10-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,7.09,14]hexadec-12-en-4-ol 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,2R,3R,7S,8R,10S,11S,14R)-10,14-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
CID 134762171
(1R,2R,3R,7R,8R,10S,11S,14R)-6,10,14-trimethyl-3-propan-2-yl-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-ene-10,11-diol
CID 102147841
(1R,2S,6R,10S)-3,7-dimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene
CID 171120076
(9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) acetate
CID 14061136
4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecane-2,7-diol
CID 85446360
(1R,5S,6S,8R,9R,13R,14R)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol
CID 134939953
(1R,2R,6R,7R,8R,9R)-3-methyl-6-propan-2-yl-9-prop-2-enyl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one
CID 11659116
[(1R,2R,3R,7R,8R,11S)-6-methyl-10,14-dioxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
CID 139118957
(2R,6R,8R)-1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene
CID 163187113
(1R,6S,7S)-1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene
CID 25245021
[(1S)-3-methyl-8-propan-2-yl-1-tricyclo[4.4.0.02,7]dec-3-enyl]methanol
CID 15801209
2-[(4S,5R)-5-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
CID 139091202

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,7R,8R,9R,10R,14S)-3,7,13-trimethyl-10-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,7.09,14]hexadec-12-en-4-ol?
The IUPAC name of (1S,2R,4S,7R,8R,9R,10R,14S)-3,7,13-trimethyl-10-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,7.09,14]hexadec-12-en-4-ol (CID 102371789) is (1S,2R,4S,7R,8R,9R,10R,14S)-3,7,13-trimethyl-10-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,7.09,14]hexadec-12-en-4-ol.
What is the SMILES notation for (1S,2R,4S,7R,8R,9R,10R,14S)-3,7,13-trimethyl-10-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,7.09,14]hexadec-12-en-4-ol?
The canonical SMILES for (1S,2R,4S,7R,8R,9R,10R,14S)-3,7,13-trimethyl-10-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,7.09,14]hexadec-12-en-4-ol is CC1=CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@@H]1O[C@H]2[C@@]2(C)CC[C@H](O)C(C)[C@H]1O2.
What is the InChIKey of (1S,2R,4S,7R,8R,9R,10R,14S)-3,7,13-trimethyl-10-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,7.09,14]hexadec-12-en-4-ol?
The InChIKey is LTTZLFAEPVRWBI-BZANGLAESA-N. The full InChI is InChI=1S/C20H32O3/c1-10(2)13-7-6-11(3)15-16(13)19-20(5)9-8-14(21)12(4)17(23-20)18(15)22-19/h6,10,12-19,21H,7-9H2,1-5H3/t12?,13-,14+,15-,16-,17-,18+,19-,20-/m1/s1.
What are the key properties of (1S,2R,4S,7R,8R,9R,10R,14S)-3,7,13-trimethyl-10-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,7.09,14]hexadec-12-en-4-ol?
(1S,2R,4S,7R,8R,9R,10R,14S)-3,7,13-trimethyl-10-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,7.09,14]hexadec-12-en-4-ol has a molecular weight of 320.47 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,7R,8R,9R,10R,14S)-3,7,13-trimethyl-10-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,7.09,14]hexadec-12-en-4-ol is sourced from PubChem (CID 102371789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).