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

C18H26O5 — CID 164627463

IUPAC2-[(2S,4S,4aS,7R)-4-acetyloxy-7-methoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1CC2=C(C)[C@H](OC)CC[C@]2(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C18H26O5/c1-10(17(20)21)13-8-14-11(2)15(22-5)6-7-18(14,4)16(9-13)23-12(3)19/h13,15-16H,1,6-9H2,2-5H3,(H,20,21)/t13-,15+,16-,18-/m0/s1
InChIKeyKOIJDHPBZXPPFW-DNMXQMFDSA-N
MW322.40 g/mol
LogP3.10
Rot. Bonds4

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

2-[(2S,4S,4aS,7R)-4-acetyloxy-7-methoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid (PubChem CID 164627463) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is 2-[(2S,4S,4aS,7R)-4-acetyloxy-7-methoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2S,4S,4aS,7R)-4-acetyloxy-7-methoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
PubChem CID164627463
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name2-[(2S,4S,4aS,7R)-4-acetyloxy-7-methoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1CC2=C(C)[C@H](OC)CC[C@]2(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C18H26O5/c1-10(17(20)21)13-8-14-11(2)15(22-5)6-7-18(14,4)16(9-13)23-12(3)19/h13,15-16H,1,6-9H2,2-5H3,(H,20,21)/t13-,15+,16-,18-/m0/s1
InChIKeyKOIJDHPBZXPPFW-DNMXQMFDSA-N
XLogP3.10
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
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,7R)-4-acetyloxy-7-methoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[(2S,4S,4aS,7R)-4-acetyloxy-7-methoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid (CID 164627463) is 2-[(2S,4S,4aS,7R)-4-acetyloxy-7-methoxy-4a,8-dimethyl-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,7R)-4-acetyloxy-7-methoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(2S,4S,4aS,7R)-4-acetyloxy-7-methoxy-4a,8-dimethyl-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(C)[C@H](OC)CC[C@]2(C)[C@@H](OC(C)=O)C1.
What is the InChIKey of 2-[(2S,4S,4aS,7R)-4-acetyloxy-7-methoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The InChIKey is KOIJDHPBZXPPFW-DNMXQMFDSA-N. The full InChI is InChI=1S/C18H26O5/c1-10(17(20)21)13-8-14-11(2)15(22-5)6-7-18(14,4)16(9-13)23-12(3)19/h13,15-16H,1,6-9H2,2-5H3,(H,20,21)/t13-,15+,16-,18-/m0/s1.
What are the key properties of 2-[(2S,4S,4aS,7R)-4-acetyloxy-7-methoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
2-[(2S,4S,4aS,7R)-4-acetyloxy-7-methoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid has a molecular weight of 322.40 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S,4aS,7R)-4-acetyloxy-7-methoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 164627463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).