(1S,2S,3R,8S,10S,11R,14R,15S)-5,5,14-trimethyl-18-methylidene-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecan-1-ol

C23H38O3 — CID 44606431

IUPAC(1S,2S,3R,8S,10S,11R,14R,15S)-5,5,14-trimethyl-18-methylidene-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecan-1-ol
SMILESC=C1CCC2[C@H](C)CC[C@H](C(C)C)[C@@H]3C[C@H]4COC(C)(C)O[C@H]4[C@H]2[C@]13O
InChIInChI=1S/C23H38O3/c1-13(2)17-9-7-14(3)18-10-8-15(4)23(24)19(17)11-16-12-25-22(5,6)26-21(16)20(18)23/h13-14,16-21,24H,4,7-12H2,1-3,5-6H3/t14-,16+,17-,18?,19+,20+,21-,23+/m1/s1
InChIKeyKMEOTJBXYSZBLD-GBZDWSMLSA-N
MW362.55 g/mol
LogP4.79
Rot. Bonds1

About (1S,2S,3R,8S,10S,11R,14R,15S)-5,5,14-trimethyl-18-methylidene-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecan-1-ol

(1S,2S,3R,8S,10S,11R,14R,15S)-5,5,14-trimethyl-18-methylidene-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecan-1-ol (PubChem CID 44606431) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is (1S,2S,3R,8S,10S,11R,14R,15S)-5,5,14-trimethyl-18-methylidene-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecan-1-ol.

Molecular Properties

Compound Name(1S,2S,3R,8S,10S,11R,14R,15S)-5,5,14-trimethyl-18-methylidene-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecan-1-ol
PubChem CID44606431
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name(1S,2S,3R,8S,10S,11R,14R,15S)-5,5,14-trimethyl-18-methylidene-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecan-1-ol
SMILESC=C1CCC2[C@H](C)CC[C@H](C(C)C)[C@@H]3C[C@H]4COC(C)(C)O[C@H]4[C@H]2[C@]13O
InChIInChI=1S/C23H38O3/c1-13(2)17-9-7-14(3)18-10-8-15(4)23(24)19(17)11-16-12-25-22(5,6)26-21(16)20(18)23/h13-14,16-21,24H,4,7-12H2,1-3,5-6H3/t14-,16+,17-,18?,19+,20+,21-,23+/m1/s1
InChIKeyKMEOTJBXYSZBLD-GBZDWSMLSA-N
XLogP4.79
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.55
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,8S,10S,11R,14R,15S)-5,5,14-trimethyl-18-methylidene-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecan-1-ol with MolForge

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Related Compounds

(1S,2S,3R,8S,10S,11R,14S,15S,18R)-5,5,14,18-tetramethyl-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecane-1,18-diol
CID 139091362
(1S,5R,8S,9R,12R,13S,15S,20R)-5,9,18,18-tetramethyl-12-propan-2-yl-2,4,17,19-tetraoxapentacyclo[11.8.0.01,5.08,21.015,20]henicosan-3-one
CID 102163048
(1R,2R,6S,7S,9R)-4,4,7,12,12-pentamethyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane
CID 102157576
(1S,4R,4aS,8S,8aR)-8-hydroperoxy-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene
CID 15884560
(4R,6S)-2,2,5-trimethyl-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]-6-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]-1,3-dioxane
CID 11003579
(1S,2R,5S,6R,9R,12R,14R)-2,6-dimethyl-9-propan-2-yl-15-oxatetracyclo[10.2.1.01,10.05,14]pentadecan-13-one
CID 146167392
(1R,5S,6S)-2-methyl-5-propan-2-ylbicyclo[4.1.0]heptane
CID 143658128
2-[(4S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1,3-dioxolan-4-yl]ethanol
CID 86318673
3-(2',6',10',28'-tetramethyl-9'-propan-2-ylspiro[1,3-dioxolane-2,25'-tetracyclo[16.12.0.05,14.022,27]triacontane]-4-yl)propan-1-ol
CID 70807827
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 58455265
[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 143971669
2,2-dimethyl-4-propan-2-yloxolan-3-ol
CID 126985762

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,8S,10S,11R,14R,15S)-5,5,14-trimethyl-18-methylidene-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecan-1-ol?
The IUPAC name of (1S,2S,3R,8S,10S,11R,14R,15S)-5,5,14-trimethyl-18-methylidene-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecan-1-ol (CID 44606431) is (1S,2S,3R,8S,10S,11R,14R,15S)-5,5,14-trimethyl-18-methylidene-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecan-1-ol.
What is the SMILES notation for (1S,2S,3R,8S,10S,11R,14R,15S)-5,5,14-trimethyl-18-methylidene-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecan-1-ol?
The canonical SMILES for (1S,2S,3R,8S,10S,11R,14R,15S)-5,5,14-trimethyl-18-methylidene-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecan-1-ol is C=C1CCC2[C@H](C)CC[C@H](C(C)C)[C@@H]3C[C@H]4COC(C)(C)O[C@H]4[C@H]2[C@]13O.
What is the InChIKey of (1S,2S,3R,8S,10S,11R,14R,15S)-5,5,14-trimethyl-18-methylidene-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecan-1-ol?
The InChIKey is KMEOTJBXYSZBLD-GBZDWSMLSA-N. The full InChI is InChI=1S/C23H38O3/c1-13(2)17-9-7-14(3)18-10-8-15(4)23(24)19(17)11-16-12-25-22(5,6)26-21(16)20(18)23/h13-14,16-21,24H,4,7-12H2,1-3,5-6H3/t14-,16+,17-,18?,19+,20+,21-,23+/m1/s1.
What are the key properties of (1S,2S,3R,8S,10S,11R,14R,15S)-5,5,14-trimethyl-18-methylidene-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecan-1-ol?
(1S,2S,3R,8S,10S,11R,14R,15S)-5,5,14-trimethyl-18-methylidene-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecan-1-ol has a molecular weight of 362.55 g/mol, XLogP of 4.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,8S,10S,11R,14R,15S)-5,5,14-trimethyl-18-methylidene-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecan-1-ol is sourced from PubChem (CID 44606431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).