(3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-1-(3-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole

C23H27NO5S — CID 146120575

IUPAC(3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-1-(3-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
SMILESCOc1cccc(S(=O)(=O)N2C[C@@H](COCC3CC3)[C@@H]3COc4ccccc4[C@@H]32)c1
InChIInChI=1S/C23H27NO5S/c1-27-18-5-4-6-19(11-18)30(25,26)24-12-17(14-28-13-16-9-10-16)21-15-29-22-8-3-2-7-20(22)23(21)24/h2-8,11,16-17,21,23H,9-10,12-15H2,1H3/t17-,21-,23-/m0/s1
InChIKeyDEYXGZCMRJVXMR-HYVJGQCMSA-N
MW429.54 g/mol
LogP3.49
Rot. Bonds7

About (3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-1-(3-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole

(3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-1-(3-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole (PubChem CID 146120575) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is (3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-1-(3-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole.

Molecular Properties

Compound Name(3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-1-(3-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
PubChem CID146120575
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Name(3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-1-(3-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
SMILESCOc1cccc(S(=O)(=O)N2C[C@@H](COCC3CC3)[C@@H]3COc4ccccc4[C@@H]32)c1
InChIInChI=1S/C23H27NO5S/c1-27-18-5-4-6-19(11-18)30(25,26)24-12-17(14-28-13-16-9-10-16)21-15-29-22-8-3-2-7-20(22)23(21)24/h2-8,11,16-17,21,23H,9-10,12-15H2,1H3/t17-,21-,23-/m0/s1
InChIKeyDEYXGZCMRJVXMR-HYVJGQCMSA-N
XLogP3.49
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-1-(3-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
The IUPAC name of (3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-1-(3-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole (CID 146120575) is (3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-1-(3-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole.
What is the SMILES notation for (3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-1-(3-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
The canonical SMILES for (3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-1-(3-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole is COc1cccc(S(=O)(=O)N2C[C@@H](COCC3CC3)[C@@H]3COc4ccccc4[C@@H]32)c1.
What is the InChIKey of (3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-1-(3-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
The InChIKey is DEYXGZCMRJVXMR-HYVJGQCMSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-27-18-5-4-6-19(11-18)30(25,26)24-12-17(14-28-13-16-9-10-16)21-15-29-22-8-3-2-7-20(22)23(21)24/h2-8,11,16-17,21,23H,9-10,12-15H2,1H3/t17-,21-,23-/m0/s1.
What are the key properties of (3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-1-(3-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
(3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-1-(3-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole has a molecular weight of 429.54 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-1-(3-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole is sourced from PubChem (CID 146120575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).