(1S,3R,5R,8R,10R,13S,15S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-ol

C20H32O3 — CID 164628911

IUPAC(1S,3R,5R,8R,10R,13S,15S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-ol
SMILESCC(C)=C1[C@H]2CC[C@@]3(C)O[C@@H]3CC[C@@]3(C)O[C@@H]3C[C@]2(C)C[C@@H]1O
InChIInChI=1S/C20H32O3/c1-12(2)17-13-6-8-19(4)15(22-19)7-9-20(5)16(23-20)11-18(13,3)10-14(17)21/h13-16,21H,6-11H2,1-5H3/t13-,14+,15-,16-,18+,19-,20-/m1/s1
InChIKeyLTBARYVDNOADAG-NHPMYSMKSA-N
MW320.47 g/mol
LogP3.99
Rot. Bonds

About (1S,3R,5R,8R,10R,13S,15S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-ol

(1S,3R,5R,8R,10R,13S,15S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-ol (PubChem CID 164628911) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1S,3R,5R,8R,10R,13S,15S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-ol.

Molecular Properties

Compound Name(1S,3R,5R,8R,10R,13S,15S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-ol
PubChem CID164628911
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1S,3R,5R,8R,10R,13S,15S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-ol
SMILESCC(C)=C1[C@H]2CC[C@@]3(C)O[C@@H]3CC[C@@]3(C)O[C@@H]3C[C@]2(C)C[C@@H]1O
InChIInChI=1S/C20H32O3/c1-12(2)17-13-6-8-19(4)15(22-19)7-9-20(5)16(23-20)11-18(13,3)10-14(17)21/h13-16,21H,6-11H2,1-5H3/t13-,14+,15-,16-,18+,19-,20-/m1/s1
InChIKeyLTBARYVDNOADAG-NHPMYSMKSA-N
XLogP3.99
TPSA45.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3R,5R,8R,10R,13S,15S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-ol with MolForge

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Related Compounds

(1S,4R,6R,9E,12R,14S)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-ol
CID 164622602
2-((1S,10S,5R)-1,5,10-Trimethyl-4,9-dioxatetracyclo[11.3.0.0<3,5>.0<8,10>]hexadec-14-en-14-yl)propan-2-ol
CID 479939
(1S,3R,5R,8R,10R,13S,15R)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-ol
CID 164613760
(1S,4R,6R,9E,12R,14R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-ol
CID 164622855
2-[(1S,3S,5R,8S,10R,13S)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-14-yl]propan-2-ol
CID 162942973
(1R,3S,5S,8S,10S,13R,16R)-14-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol
CID 162990736
(1S,3R,5S,8E,12R,13S,15R)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-ol
CID 163083366
(1S,3R,5R,8R,10R,13S,16S)-14-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol
CID 21608902
2-[(1S,3R,5R,8R,10R,13S)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-14-yl]propan-2-ol
CID 21726168
2-[(1S,13S)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-14-yl]propan-2-ol
CID 101607087
(1S,3R,5R,13S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecane
CID 163115655
2-[(1R,3R,5E,12S,15S)-5-(hydroxymethyl)-12-methyl-9-methylidene-2-oxatricyclo[10.3.0.01,3]pentadec-5-en-15-yl]propan-2-ol
CID 11209417

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,8R,10R,13S,15S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-ol?
The IUPAC name of (1S,3R,5R,8R,10R,13S,15S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-ol (CID 164628911) is (1S,3R,5R,8R,10R,13S,15S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-ol.
What is the SMILES notation for (1S,3R,5R,8R,10R,13S,15S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-ol?
The canonical SMILES for (1S,3R,5R,8R,10R,13S,15S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-ol is CC(C)=C1[C@H]2CC[C@@]3(C)O[C@@H]3CC[C@@]3(C)O[C@@H]3C[C@]2(C)C[C@@H]1O.
What is the InChIKey of (1S,3R,5R,8R,10R,13S,15S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-ol?
The InChIKey is LTBARYVDNOADAG-NHPMYSMKSA-N. The full InChI is InChI=1S/C20H32O3/c1-12(2)17-13-6-8-19(4)15(22-19)7-9-20(5)16(23-20)11-18(13,3)10-14(17)21/h13-16,21H,6-11H2,1-5H3/t13-,14+,15-,16-,18+,19-,20-/m1/s1.
What are the key properties of (1S,3R,5R,8R,10R,13S,15S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-ol?
(1S,3R,5R,8R,10R,13S,15S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-ol has a molecular weight of 320.47 g/mol, XLogP of 3.99, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,8R,10R,13S,15S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-ol is sourced from PubChem (CID 164628911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).