(3aR,6R,7R,8aS)-6-hydroxy-4-methoxycarbonyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1-carboxylic acid

C16H22O5 — CID 10891721

IUPAC(3aR,6R,7R,8aS)-6-hydroxy-4-methoxycarbonyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1-carboxylic acid
SMILESCOC(=O)C1=C[C@H](O)[C@H](C(C)C)C[C@@H]2C(C(=O)O)=CC[C@@H]12
InChIInChI=1S/C16H22O5/c1-8(2)11-6-12-9(4-5-10(12)15(18)19)13(7-14(11)17)16(20)21-3/h5,7-9,11-12,14,17H,4,6H2,1-3H3,(H,18,19)/t9-,11+,12+,14+/m1/s1
InChIKeyGGIMBIFASOXJFW-XVSYOHENSA-N
MW294.35 g/mol
LogP1.77
Rot. Bonds3

About (3aR,6R,7R,8aS)-6-hydroxy-4-methoxycarbonyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1-carboxylic acid

(3aR,6R,7R,8aS)-6-hydroxy-4-methoxycarbonyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1-carboxylic acid (PubChem CID 10891721) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (3aR,6R,7R,8aS)-6-hydroxy-4-methoxycarbonyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1-carboxylic acid.

Molecular Properties

Compound Name(3aR,6R,7R,8aS)-6-hydroxy-4-methoxycarbonyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1-carboxylic acid
PubChem CID10891721
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(3aR,6R,7R,8aS)-6-hydroxy-4-methoxycarbonyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1-carboxylic acid
SMILESCOC(=O)C1=C[C@H](O)[C@H](C(C)C)C[C@@H]2C(C(=O)O)=CC[C@@H]12
InChIInChI=1S/C16H22O5/c1-8(2)11-6-12-9(4-5-10(12)15(18)19)13(7-14(11)17)16(20)21-3/h5,7-9,11-12,14,17H,4,6H2,1-3H3,(H,18,19)/t9-,11+,12+,14+/m1/s1
InChIKeyGGIMBIFASOXJFW-XVSYOHENSA-N
XLogP1.77
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7R,8aS)-6-hydroxy-4-methoxycarbonyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1-carboxylic acid?
The IUPAC name of (3aR,6R,7R,8aS)-6-hydroxy-4-methoxycarbonyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1-carboxylic acid (CID 10891721) is (3aR,6R,7R,8aS)-6-hydroxy-4-methoxycarbonyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1-carboxylic acid.
What is the SMILES notation for (3aR,6R,7R,8aS)-6-hydroxy-4-methoxycarbonyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1-carboxylic acid?
The canonical SMILES for (3aR,6R,7R,8aS)-6-hydroxy-4-methoxycarbonyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1-carboxylic acid is COC(=O)C1=C[C@H](O)[C@H](C(C)C)C[C@@H]2C(C(=O)O)=CC[C@@H]12.
What is the InChIKey of (3aR,6R,7R,8aS)-6-hydroxy-4-methoxycarbonyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1-carboxylic acid?
The InChIKey is GGIMBIFASOXJFW-XVSYOHENSA-N. The full InChI is InChI=1S/C16H22O5/c1-8(2)11-6-12-9(4-5-10(12)15(18)19)13(7-14(11)17)16(20)21-3/h5,7-9,11-12,14,17H,4,6H2,1-3H3,(H,18,19)/t9-,11+,12+,14+/m1/s1.
What are the key properties of (3aR,6R,7R,8aS)-6-hydroxy-4-methoxycarbonyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1-carboxylic acid?
(3aR,6R,7R,8aS)-6-hydroxy-4-methoxycarbonyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7R,8aS)-6-hydroxy-4-methoxycarbonyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1-carboxylic acid is sourced from PubChem (CID 10891721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).