[(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1,3-thiazol-4-yl)methanone

C23H29NO6S — CID 66552064

IUPAC[(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1,3-thiazol-4-yl)methanone
SMILESCOCOc1cc(C(=O)c2cscn2)cc2c1[C@@H]1C[C@H](OCOC)CC[C@H]1C(C)(C)O2
InChIInChI=1S/C23H29NO6S/c1-23(2)17-6-5-15(28-12-26-3)9-16(17)21-19(29-13-27-4)7-14(8-20(21)30-23)22(25)18-10-31-11-24-18/h7-8,10-11,15-17H,5-6,9,12-13H2,1-4H3/t15-,16-,17-/m1/s1
InChIKeyJMFZKERFMAXILF-BRWVUGGUSA-N
MW447.55 g/mol
LogP4.40
Rot. Bonds8

About [(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1,3-thiazol-4-yl)methanone

[(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 66552064) has the molecular formula C23H29NO6S and a molecular weight of 447.55 g/mol. Its IUPAC name is [(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID66552064
Molecular FormulaC23H29NO6S
Molecular Weight447.55 g/mol
Exact Mass447.17
IUPAC Name[(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1,3-thiazol-4-yl)methanone
SMILESCOCOc1cc(C(=O)c2cscn2)cc2c1[C@@H]1C[C@H](OCOC)CC[C@H]1C(C)(C)O2
InChIInChI=1S/C23H29NO6S/c1-23(2)17-6-5-15(28-12-26-3)9-16(17)21-19(29-13-27-4)7-14(8-20(21)30-23)22(25)18-10-31-11-24-18/h7-8,10-11,15-17H,5-6,9,12-13H2,1-4H3/t15-,16-,17-/m1/s1
InChIKeyJMFZKERFMAXILF-BRWVUGGUSA-N
XLogP4.40
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1,3-thiazol-4-yl)methanone with MolForge

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Related Compounds

(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carboxylic acid
CID 46899951
[(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-pyridin-3-ylmethanone
CID 66552067
6-[[(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]methyl]-2-oxa-6-azatricyclo[3.3.1.13,7]decane
CID 46900270
(6aS,9S,10aS)-1-(methoxymethoxy)-6,6,9-trimethyl-3-[(E)-2-phenylethenyl]-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene
CID 101333164
(6aR,10aR)-1-hydroxy-3-(2-methoxyethoxy)-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
CID 58065044
[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-phenylmethanone
CID 66552918
[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1H-indol-3-yl)methanone
CID 66552306
(1-hydroxy-6,6-dimethyl-3-pent-3-en-2-yl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl) propanoate
CID 57096757
(6aR,9S,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylheptan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-ol
CID 11660778
cyclopropyl 1,3-thiazole-4-carboxylate
CID 130776979
[(6aS,10aR)-9-[di(propanoyl)amino]-3-heptan-3-yl-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] acetate
CID 57013488
N-cyclopentyl-N-ethyl-1,3-thiazole-4-carboxamide
CID 63037041

Frequently Asked Questions

What is the IUPAC name of [(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1,3-thiazol-4-yl)methanone (CID 66552064) is [(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1,3-thiazol-4-yl)methanone is COCOc1cc(C(=O)c2cscn2)cc2c1[C@@H]1C[C@H](OCOC)CC[C@H]1C(C)(C)O2.
What is the InChIKey of [(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is JMFZKERFMAXILF-BRWVUGGUSA-N. The full InChI is InChI=1S/C23H29NO6S/c1-23(2)17-6-5-15(28-12-26-3)9-16(17)21-19(29-13-27-4)7-14(8-20(21)30-23)22(25)18-10-31-11-24-18/h7-8,10-11,15-17H,5-6,9,12-13H2,1-4H3/t15-,16-,17-/m1/s1.
What are the key properties of [(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1,3-thiazol-4-yl)methanone?
[(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 447.55 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 66552064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).