(1R,2R,5R,6R,8R,9S,10S,13R,14R)-5-(benzenesulfonyl)-10-(methoxymethyl)-2,6-dimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecane

C27H40O5S — CID 11488391

IUPAC(1R,2R,5R,6R,8R,9S,10S,13R,14R)-5-(benzenesulfonyl)-10-(methoxymethyl)-2,6-dimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecane
SMILESCOC[C@H]1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@@]3(C)O[C@](C)(CC[C@H]3S(=O)(=O)c3ccccc3)[C@@H]2O1
InChIInChI=1S/C27H40O5S/c1-17(2)20-12-11-18(16-30-5)23-21-15-27(4)22(33(28,29)19-9-7-6-8-10-19)13-14-26(3,32-27)25(31-21)24(20)23/h6-10,17-18,20-25H,11-16H2,1-5H3/t18-,20-,21-,22-,23-,24-,25-,26-,27-/m1/s1
InChIKeyGGIBQDPOFMJPQQ-UQVXBNSLSA-N
MW476.68 g/mol
LogP4.89
Rot. Bonds5

About (1R,2R,5R,6R,8R,9S,10S,13R,14R)-5-(benzenesulfonyl)-10-(methoxymethyl)-2,6-dimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecane

(1R,2R,5R,6R,8R,9S,10S,13R,14R)-5-(benzenesulfonyl)-10-(methoxymethyl)-2,6-dimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecane (PubChem CID 11488391) has the molecular formula C27H40O5S and a molecular weight of 476.68 g/mol. Its IUPAC name is (1R,2R,5R,6R,8R,9S,10S,13R,14R)-5-(benzenesulfonyl)-10-(methoxymethyl)-2,6-dimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecane.

Molecular Properties

Compound Name(1R,2R,5R,6R,8R,9S,10S,13R,14R)-5-(benzenesulfonyl)-10-(methoxymethyl)-2,6-dimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecane
PubChem CID11488391
Molecular FormulaC27H40O5S
Molecular Weight476.68 g/mol
Exact Mass476.26
IUPAC Name(1R,2R,5R,6R,8R,9S,10S,13R,14R)-5-(benzenesulfonyl)-10-(methoxymethyl)-2,6-dimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecane
SMILESCOC[C@H]1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@@]3(C)O[C@](C)(CC[C@H]3S(=O)(=O)c3ccccc3)[C@@H]2O1
InChIInChI=1S/C27H40O5S/c1-17(2)20-12-11-18(16-30-5)23-21-15-27(4)22(33(28,29)19-9-7-6-8-10-19)13-14-26(3,32-27)25(31-21)24(20)23/h6-10,17-18,20-25H,11-16H2,1-5H3/t18-,20-,21-,22-,23-,24-,25-,26-,27-/m1/s1
InChIKeyGGIBQDPOFMJPQQ-UQVXBNSLSA-N
XLogP4.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.68
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2R,5R,6R,8R,9S,10S,13R,14R)-5-(benzenesulfonyl)-10-(methoxymethyl)-2,6-dimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecane 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

(2R,7R)-7-(benzenesulfonylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane
CID 44318944
(1R,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane
CID 73348317
7-(Benzenesulfonylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane
CID 22116319
(1R,2R,4R,6R,7R)-7-(benzenesulfonylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane
CID 53984298
(2R,7R)-7-(benzenesulfinylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane
CID 54066153
(2S,3aS,7aS)-5-[(2R)-5-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2-methyl-3-methylidene-4-tritiopentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran
CID 58370594
(2S,3aS,7aS)-5-[(2R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2-methyl-3-methylidene-4-tritiopentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran
CID 58370597
(2S,3aS,5R,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran
CID 58370599
(2S,3aS,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-2-butyl-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran
CID 58370601
(2S,3aS,7aS)-5-[(2R,4R)-5-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran
CID 58370606
(2S,3aS,7aS)-5-[(2R,4R)-5-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-2-butyl-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran
CID 58370613
(2S,3aS,7aS)-5-[(2R)-5-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2-methyl-3-methylidene-4-tritiopentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran
CID 58370616

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6R,8R,9S,10S,13R,14R)-5-(benzenesulfonyl)-10-(methoxymethyl)-2,6-dimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecane?
The IUPAC name of (1R,2R,5R,6R,8R,9S,10S,13R,14R)-5-(benzenesulfonyl)-10-(methoxymethyl)-2,6-dimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecane (CID 11488391) is (1R,2R,5R,6R,8R,9S,10S,13R,14R)-5-(benzenesulfonyl)-10-(methoxymethyl)-2,6-dimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecane.
What is the SMILES notation for (1R,2R,5R,6R,8R,9S,10S,13R,14R)-5-(benzenesulfonyl)-10-(methoxymethyl)-2,6-dimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecane?
The canonical SMILES for (1R,2R,5R,6R,8R,9S,10S,13R,14R)-5-(benzenesulfonyl)-10-(methoxymethyl)-2,6-dimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecane is COC[C@H]1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@@]3(C)O[C@](C)(CC[C@H]3S(=O)(=O)c3ccccc3)[C@@H]2O1.
What is the InChIKey of (1R,2R,5R,6R,8R,9S,10S,13R,14R)-5-(benzenesulfonyl)-10-(methoxymethyl)-2,6-dimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecane?
The InChIKey is GGIBQDPOFMJPQQ-UQVXBNSLSA-N. The full InChI is InChI=1S/C27H40O5S/c1-17(2)20-12-11-18(16-30-5)23-21-15-27(4)22(33(28,29)19-9-7-6-8-10-19)13-14-26(3,32-27)25(31-21)24(20)23/h6-10,17-18,20-25H,11-16H2,1-5H3/t18-,20-,21-,22-,23-,24-,25-,26-,27-/m1/s1.
What are the key properties of (1R,2R,5R,6R,8R,9S,10S,13R,14R)-5-(benzenesulfonyl)-10-(methoxymethyl)-2,6-dimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecane?
(1R,2R,5R,6R,8R,9S,10S,13R,14R)-5-(benzenesulfonyl)-10-(methoxymethyl)-2,6-dimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecane has a molecular weight of 476.68 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6R,8R,9S,10S,13R,14R)-5-(benzenesulfonyl)-10-(methoxymethyl)-2,6-dimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecane is sourced from PubChem (CID 11488391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).