2-[(2S,4S,4aS)-4-acetyloxy-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid

C17H24O5 — CID 10470524

IUPAC2-[(2S,4S,4aS)-4-acetyloxy-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1CC2=C(CO)CCC[C@]2(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C17H24O5/c1-10(16(20)21)13-7-14-12(9-18)5-4-6-17(14,3)15(8-13)22-11(2)19/h13,15,18H,1,4-9H2,2-3H3,(H,20,21)/t13-,15-,17-/m0/s1
InChIKeyWCMAWWIQISCHNQ-QRTARXTBSA-N
MW308.37 g/mol
LogP2.45
Rot. Bonds4

About 2-[(2S,4S,4aS)-4-acetyloxy-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid

2-[(2S,4S,4aS)-4-acetyloxy-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid (PubChem CID 10470524) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is 2-[(2S,4S,4aS)-4-acetyloxy-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2S,4S,4aS)-4-acetyloxy-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
PubChem CID10470524
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name2-[(2S,4S,4aS)-4-acetyloxy-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1CC2=C(CO)CCC[C@]2(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C17H24O5/c1-10(16(20)21)13-7-14-12(9-18)5-4-6-17(14,3)15(8-13)22-11(2)19/h13,15,18H,1,4-9H2,2-3H3,(H,20,21)/t13-,15-,17-/m0/s1
InChIKeyWCMAWWIQISCHNQ-QRTARXTBSA-N
XLogP2.45
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,4aS)-4-acetyloxy-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[(2S,4S,4aS)-4-acetyloxy-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid (CID 10470524) is 2-[(2S,4S,4aS)-4-acetyloxy-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2S,4S,4aS)-4-acetyloxy-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(2S,4S,4aS)-4-acetyloxy-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid is C=C(C(=O)O)[C@H]1CC2=C(CO)CCC[C@]2(C)[C@@H](OC(C)=O)C1.
What is the InChIKey of 2-[(2S,4S,4aS)-4-acetyloxy-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The InChIKey is WCMAWWIQISCHNQ-QRTARXTBSA-N. The full InChI is InChI=1S/C17H24O5/c1-10(16(20)21)13-7-14-12(9-18)5-4-6-17(14,3)15(8-13)22-11(2)19/h13,15,18H,1,4-9H2,2-3H3,(H,20,21)/t13-,15-,17-/m0/s1.
What are the key properties of 2-[(2S,4S,4aS)-4-acetyloxy-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
2-[(2S,4S,4aS)-4-acetyloxy-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid has a molecular weight of 308.37 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S,4aS)-4-acetyloxy-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 10470524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).