methyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-hydroxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate

C27H31NO5 — CID 86280552

IUPACmethyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-hydroxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate
SMILESC=C1CC[C@H]2[C@@](C)(Cc3c([nH]c4ccccc34)[C@@]2(C)C(=O)OC)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
InChIInChI=1S/C27H31NO5/c1-15-9-12-22-26(2,19(15)11-10-17-21(29)14-33-24(17)30)13-18-16-7-5-6-8-20(16)28-23(18)27(22,3)25(31)32-4/h5-8,10,19,21-22,28-29H,1,9,11-14H2,2-4H3/b17-10+/t19-,21-,22+,26+,27+/m1/s1
InChIKeyXUFJAQSLKFJTHB-GLBVDRPWSA-N
MW449.55 g/mol
LogP3.98
Rot. Bonds3

About methyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-hydroxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate

methyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-hydroxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate (PubChem CID 86280552) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is methyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-hydroxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-hydroxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate
PubChem CID86280552
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Namemethyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-hydroxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate
SMILESC=C1CC[C@H]2[C@@](C)(Cc3c([nH]c4ccccc34)[C@@]2(C)C(=O)OC)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
InChIInChI=1S/C27H31NO5/c1-15-9-12-22-26(2,19(15)11-10-17-21(29)14-33-24(17)30)13-18-16-7-5-6-8-20(16)28-23(18)27(22,3)25(31)32-4/h5-8,10,19,21-22,28-29H,1,9,11-14H2,2-4H3/b17-10+/t19-,21-,22+,26+,27+/m1/s1
InChIKeyXUFJAQSLKFJTHB-GLBVDRPWSA-N
XLogP3.98
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-hydroxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-hydroxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate?
The IUPAC name of methyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-hydroxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate (CID 86280552) is methyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-hydroxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate.
What is the SMILES notation for methyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-hydroxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate?
The canonical SMILES for methyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-hydroxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate is C=C1CC[C@H]2[C@@](C)(Cc3c([nH]c4ccccc34)[C@@]2(C)C(=O)OC)[C@@H]1C/C=C1/C(=O)OC[C@H]1O.
What is the InChIKey of methyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-hydroxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate?
The InChIKey is XUFJAQSLKFJTHB-GLBVDRPWSA-N. The full InChI is InChI=1S/C27H31NO5/c1-15-9-12-22-26(2,19(15)11-10-17-21(29)14-33-24(17)30)13-18-16-7-5-6-8-20(16)28-23(18)27(22,3)25(31)32-4/h5-8,10,19,21-22,28-29H,1,9,11-14H2,2-4H3/b17-10+/t19-,21-,22+,26+,27+/m1/s1.
What are the key properties of methyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-hydroxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate?
methyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-hydroxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-hydroxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate is sourced from PubChem (CID 86280552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).