(4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-ylidene-2,3,4a,5,6,9,10,12a-octahydrobenzo[10]annulene-7-carboxylic acid

C21H28O5 — CID 156581081

IUPAC(4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-ylidene-2,3,4a,5,6,9,10,12a-octahydrobenzo[10]annulene-7-carboxylic acid
SMILESC=C1CCC(=C(C)C)[C@H]2/C=C(\C(=O)OC)CC/C=C(/C(=O)O)[C@H](O)C[C@H]12
InChIInChI=1S/C21H28O5/c1-12(2)15-9-8-13(3)17-11-19(22)16(20(23)24)7-5-6-14(10-18(15)17)21(25)26-4/h7,10,17-19,22H,3,5-6,8-9,11H2,1-2,4H3,(H,23,24)/b14-10-,16-7+/t17-,18-,19-/m1/s1
InChIKeyCUGIPBLERMYTIN-MELDGPRISA-N
MW360.45 g/mol
LogP3.56
Rot. Bonds2

About (4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-ylidene-2,3,4a,5,6,9,10,12a-octahydrobenzo[10]annulene-7-carboxylic acid

(4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-ylidene-2,3,4a,5,6,9,10,12a-octahydrobenzo[10]annulene-7-carboxylic acid (PubChem CID 156581081) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is (4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-ylidene-2,3,4a,5,6,9,10,12a-octahydrobenzo[10]annulene-7-carboxylic acid.

Molecular Properties

Compound Name(4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-ylidene-2,3,4a,5,6,9,10,12a-octahydrobenzo[10]annulene-7-carboxylic acid
PubChem CID156581081
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name(4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-ylidene-2,3,4a,5,6,9,10,12a-octahydrobenzo[10]annulene-7-carboxylic acid
SMILESC=C1CCC(=C(C)C)[C@H]2/C=C(\C(=O)OC)CC/C=C(/C(=O)O)[C@H](O)C[C@H]12
InChIInChI=1S/C21H28O5/c1-12(2)15-9-8-13(3)17-11-19(22)16(20(23)24)7-5-6-14(10-18(15)17)21(25)26-4/h7,10,17-19,22H,3,5-6,8-9,11H2,1-2,4H3,(H,23,24)/b14-10-,16-7+/t17-,18-,19-/m1/s1
InChIKeyCUGIPBLERMYTIN-MELDGPRISA-N
XLogP3.56
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-ylidene-2,3,4a,5,6,9,10,12a-octahydrobenzo[10]annulene-7-carboxylic acid?
The IUPAC name of (4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-ylidene-2,3,4a,5,6,9,10,12a-octahydrobenzo[10]annulene-7-carboxylic acid (CID 156581081) is (4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-ylidene-2,3,4a,5,6,9,10,12a-octahydrobenzo[10]annulene-7-carboxylic acid.
What is the SMILES notation for (4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-ylidene-2,3,4a,5,6,9,10,12a-octahydrobenzo[10]annulene-7-carboxylic acid?
The canonical SMILES for (4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-ylidene-2,3,4a,5,6,9,10,12a-octahydrobenzo[10]annulene-7-carboxylic acid is C=C1CCC(=C(C)C)[C@H]2/C=C(\C(=O)OC)CC/C=C(/C(=O)O)[C@H](O)C[C@H]12.
What is the InChIKey of (4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-ylidene-2,3,4a,5,6,9,10,12a-octahydrobenzo[10]annulene-7-carboxylic acid?
The InChIKey is CUGIPBLERMYTIN-MELDGPRISA-N. The full InChI is InChI=1S/C21H28O5/c1-12(2)15-9-8-13(3)17-11-19(22)16(20(23)24)7-5-6-14(10-18(15)17)21(25)26-4/h7,10,17-19,22H,3,5-6,8-9,11H2,1-2,4H3,(H,23,24)/b14-10-,16-7+/t17-,18-,19-/m1/s1.
What are the key properties of (4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-ylidene-2,3,4a,5,6,9,10,12a-octahydrobenzo[10]annulene-7-carboxylic acid?
(4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-ylidene-2,3,4a,5,6,9,10,12a-octahydrobenzo[10]annulene-7-carboxylic acid has a molecular weight of 360.45 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-ylidene-2,3,4a,5,6,9,10,12a-octahydrobenzo[10]annulene-7-carboxylic acid is sourced from PubChem (CID 156581081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).