(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(1S)-1-carboxy-2-cyclobutylethyl]carbamoyl]phenoxy]propan-1-olate

C29H42NO6- — CID 176697222

IUPAC(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(1S)-1-carboxy-2-cyclobutylethyl]carbamoyl]phenoxy]propan-1-olate
SMILESCC1CC[C@@H]2C(CO1)[C@H]([C@@H](C)[C@H]([O-])Oc1ccc(C(=O)N[C@@H](CC3CCC3)C(=O)O)cc1)CC[C@H]2C
InChIInChI=1S/C29H42NO6/c1-17-7-13-24(25-16-35-18(2)8-14-23(17)25)19(3)29(34)36-22-11-9-21(10-12-22)27(31)30-26(28(32)33)15-20-5-4-6-20/h9-12,17-20,23-26,29H,4-8,13-16H2,1-3H3,(H,30,31)(H,32,33)/q-1/t17-,18?,19-,23+,24+,25?,26+,29-/m1/s1
InChIKeySRRMQANKRQVITF-IQIZAXBWSA-N
MW500.66 g/mol
LogP4.24
Rot. Bonds9

About (1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(1S)-1-carboxy-2-cyclobutylethyl]carbamoyl]phenoxy]propan-1-olate

(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(1S)-1-carboxy-2-cyclobutylethyl]carbamoyl]phenoxy]propan-1-olate (PubChem CID 176697222) has the molecular formula C29H42NO6- and a molecular weight of 500.66 g/mol. Its IUPAC name is (1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(1S)-1-carboxy-2-cyclobutylethyl]carbamoyl]phenoxy]propan-1-olate.

Molecular Properties

Compound Name(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(1S)-1-carboxy-2-cyclobutylethyl]carbamoyl]phenoxy]propan-1-olate
PubChem CID176697222
Molecular FormulaC29H42NO6-
Molecular Weight500.66 g/mol
Exact Mass500.30
IUPAC Name(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(1S)-1-carboxy-2-cyclobutylethyl]carbamoyl]phenoxy]propan-1-olate
SMILESCC1CC[C@@H]2C(CO1)[C@H]([C@@H](C)[C@H]([O-])Oc1ccc(C(=O)N[C@@H](CC3CCC3)C(=O)O)cc1)CC[C@H]2C
InChIInChI=1S/C29H42NO6/c1-17-7-13-24(25-16-35-18(2)8-14-23(17)25)19(3)29(34)36-22-11-9-21(10-12-22)27(31)30-26(28(32)33)15-20-5-4-6-20/h9-12,17-20,23-26,29H,4-8,13-16H2,1-3H3,(H,30,31)(H,32,33)/q-1/t17-,18?,19-,23+,24+,25?,26+,29-/m1/s1
InChIKeySRRMQANKRQVITF-IQIZAXBWSA-N
XLogP4.24
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.66
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(1S)-1-carboxy-2-cyclobutylethyl]carbamoyl]phenoxy]propan-1-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(1S)-1-carboxy-2-cyclobutylethyl]carbamoyl]phenoxy]propan-1-olate?
The IUPAC name of (1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(1S)-1-carboxy-2-cyclobutylethyl]carbamoyl]phenoxy]propan-1-olate (CID 176697222) is (1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(1S)-1-carboxy-2-cyclobutylethyl]carbamoyl]phenoxy]propan-1-olate.
What is the SMILES notation for (1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(1S)-1-carboxy-2-cyclobutylethyl]carbamoyl]phenoxy]propan-1-olate?
The canonical SMILES for (1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(1S)-1-carboxy-2-cyclobutylethyl]carbamoyl]phenoxy]propan-1-olate is CC1CC[C@@H]2C(CO1)[C@H]([C@@H](C)[C@H]([O-])Oc1ccc(C(=O)N[C@@H](CC3CCC3)C(=O)O)cc1)CC[C@H]2C.
What is the InChIKey of (1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(1S)-1-carboxy-2-cyclobutylethyl]carbamoyl]phenoxy]propan-1-olate?
The InChIKey is SRRMQANKRQVITF-IQIZAXBWSA-N. The full InChI is InChI=1S/C29H42NO6/c1-17-7-13-24(25-16-35-18(2)8-14-23(17)25)19(3)29(34)36-22-11-9-21(10-12-22)27(31)30-26(28(32)33)15-20-5-4-6-20/h9-12,17-20,23-26,29H,4-8,13-16H2,1-3H3,(H,30,31)(H,32,33)/q-1/t17-,18?,19-,23+,24+,25?,26+,29-/m1/s1.
What are the key properties of (1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(1S)-1-carboxy-2-cyclobutylethyl]carbamoyl]phenoxy]propan-1-olate?
(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(1S)-1-carboxy-2-cyclobutylethyl]carbamoyl]phenoxy]propan-1-olate has a molecular weight of 500.66 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(1S)-1-carboxy-2-cyclobutylethyl]carbamoyl]phenoxy]propan-1-olate is sourced from PubChem (CID 176697222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).