(1S,2R,4S,6S,9R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-phenyl-2-sulfanyl-3,5,10,12-tetraoxatricyclo[7.2.1.01,6]dodecan-7-ol

C29H29ClO6S — CID 145177282

IUPAC(1S,2R,4S,6S,9R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-phenyl-2-sulfanyl-3,5,10,12-tetraoxatricyclo[7.2.1.01,6]dodecan-7-ol
SMILESCCOc1ccc(Cc2cc([C@]34CC(O)[C@@H]5O[C@H](c6ccccc6)O[C@H](S)[C@@]5(CO3)O4)ccc2Cl)cc1
InChIInChI=1S/C29H29ClO6S/c1-2-32-22-11-8-18(9-12-22)14-20-15-21(10-13-23(20)30)29-16-24(31)25-28(36-29,17-33-29)27(37)35-26(34-25)19-6-4-3-5-7-19/h3-13,15,24-27,31,37H,2,14,16-17H2,1H3/t24?,25-,26-,27+,28-,29+/m0/s1
InChIKeyLWEDCEWASTVTKX-OYZWNCMESA-N
MW541.07 g/mol
LogP5.40
Rot. Bonds6

About (1S,2R,4S,6S,9R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-phenyl-2-sulfanyl-3,5,10,12-tetraoxatricyclo[7.2.1.01,6]dodecan-7-ol

(1S,2R,4S,6S,9R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-phenyl-2-sulfanyl-3,5,10,12-tetraoxatricyclo[7.2.1.01,6]dodecan-7-ol (PubChem CID 145177282) has the molecular formula C29H29ClO6S and a molecular weight of 541.07 g/mol. Its IUPAC name is (1S,2R,4S,6S,9R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-phenyl-2-sulfanyl-3,5,10,12-tetraoxatricyclo[7.2.1.01,6]dodecan-7-ol.

Molecular Properties

Compound Name(1S,2R,4S,6S,9R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-phenyl-2-sulfanyl-3,5,10,12-tetraoxatricyclo[7.2.1.01,6]dodecan-7-ol
PubChem CID145177282
Molecular FormulaC29H29ClO6S
Molecular Weight541.07 g/mol
Exact Mass540.14
IUPAC Name(1S,2R,4S,6S,9R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-phenyl-2-sulfanyl-3,5,10,12-tetraoxatricyclo[7.2.1.01,6]dodecan-7-ol
SMILESCCOc1ccc(Cc2cc([C@]34CC(O)[C@@H]5O[C@H](c6ccccc6)O[C@H](S)[C@@]5(CO3)O4)ccc2Cl)cc1
InChIInChI=1S/C29H29ClO6S/c1-2-32-22-11-8-18(9-12-22)14-20-15-21(10-13-23(20)30)29-16-24(31)25-28(36-29,17-33-29)27(37)35-26(34-25)19-6-4-3-5-7-19/h3-13,15,24-27,31,37H,2,14,16-17H2,1H3/t24?,25-,26-,27+,28-,29+/m0/s1
InChIKeyLWEDCEWASTVTKX-OYZWNCMESA-N
XLogP5.40
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.07
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1S,2R,4S,6S,9R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-phenyl-2-sulfanyl-3,5,10,12-tetraoxatricyclo[7.2.1.01,6]dodecan-7-ol with MolForge

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Related Compounds

(1S,2S,3R,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-ethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 144747096
(1S,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 118457969
(1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 118458001
(1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;ethane
CID 144812951
(1R,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde
CID 130316148
(4S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,4-diol
CID 145272175
(1S,2R,4S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-diol
CID 126639262
(3R,4S,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6,6-bis(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 155645905
(2S,3S,4R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 118377806
(1R,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 144812998
3-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-phenyl-4,4a,8,8a-tetrahydro-3H-[1,2]dioxino[4,3-d][1,3]dioxin-4-ol
CID 130316127
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane-3,4,5-triol
CID 67891768

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,6S,9R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-phenyl-2-sulfanyl-3,5,10,12-tetraoxatricyclo[7.2.1.01,6]dodecan-7-ol?
The IUPAC name of (1S,2R,4S,6S,9R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-phenyl-2-sulfanyl-3,5,10,12-tetraoxatricyclo[7.2.1.01,6]dodecan-7-ol (CID 145177282) is (1S,2R,4S,6S,9R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-phenyl-2-sulfanyl-3,5,10,12-tetraoxatricyclo[7.2.1.01,6]dodecan-7-ol.
What is the SMILES notation for (1S,2R,4S,6S,9R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-phenyl-2-sulfanyl-3,5,10,12-tetraoxatricyclo[7.2.1.01,6]dodecan-7-ol?
The canonical SMILES for (1S,2R,4S,6S,9R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-phenyl-2-sulfanyl-3,5,10,12-tetraoxatricyclo[7.2.1.01,6]dodecan-7-ol is CCOc1ccc(Cc2cc([C@]34CC(O)[C@@H]5O[C@H](c6ccccc6)O[C@H](S)[C@@]5(CO3)O4)ccc2Cl)cc1.
What is the InChIKey of (1S,2R,4S,6S,9R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-phenyl-2-sulfanyl-3,5,10,12-tetraoxatricyclo[7.2.1.01,6]dodecan-7-ol?
The InChIKey is LWEDCEWASTVTKX-OYZWNCMESA-N. The full InChI is InChI=1S/C29H29ClO6S/c1-2-32-22-11-8-18(9-12-22)14-20-15-21(10-13-23(20)30)29-16-24(31)25-28(36-29,17-33-29)27(37)35-26(34-25)19-6-4-3-5-7-19/h3-13,15,24-27,31,37H,2,14,16-17H2,1H3/t24?,25-,26-,27+,28-,29+/m0/s1.
What are the key properties of (1S,2R,4S,6S,9R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-phenyl-2-sulfanyl-3,5,10,12-tetraoxatricyclo[7.2.1.01,6]dodecan-7-ol?
(1S,2R,4S,6S,9R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-phenyl-2-sulfanyl-3,5,10,12-tetraoxatricyclo[7.2.1.01,6]dodecan-7-ol has a molecular weight of 541.07 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,6S,9R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-phenyl-2-sulfanyl-3,5,10,12-tetraoxatricyclo[7.2.1.01,6]dodecan-7-ol is sourced from PubChem (CID 145177282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).