6-[(1R,2S,4aR,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methoxy-2-oxopyran-3-carbaldehyde

C20H26O4 — CID 23625389

IUPAC6-[(1R,2S,4aR,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methoxy-2-oxopyran-3-carbaldehyde
SMILESCOc1cc([C@@]2(C)[C@@H]3[C@@H](C)CCC[C@@H]3C=C[C@@H]2C)oc(=O)c1C=O
InChIInChI=1S/C20H26O4/c1-12-6-5-7-14-9-8-13(2)20(3,18(12)14)17-10-16(23-4)15(11-21)19(22)24-17/h8-14,18H,5-7H2,1-4H3/t12-,13-,14+,18+,20-/m0/s1
InChIKeyVJWRZMQZHDPEMN-LSVSEMBBSA-N
MW330.42 g/mol
LogP3.98
Rot. Bonds3

About 6-[(1R,2S,4aR,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methoxy-2-oxopyran-3-carbaldehyde

6-[(1R,2S,4aR,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methoxy-2-oxopyran-3-carbaldehyde (PubChem CID 23625389) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 6-[(1R,2S,4aR,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methoxy-2-oxopyran-3-carbaldehyde.

Molecular Properties

Compound Name6-[(1R,2S,4aR,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methoxy-2-oxopyran-3-carbaldehyde
PubChem CID23625389
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name6-[(1R,2S,4aR,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methoxy-2-oxopyran-3-carbaldehyde
SMILESCOc1cc([C@@]2(C)[C@@H]3[C@@H](C)CCC[C@@H]3C=C[C@@H]2C)oc(=O)c1C=O
InChIInChI=1S/C20H26O4/c1-12-6-5-7-14-9-8-13(2)20(3,18(12)14)17-10-16(23-4)15(11-21)19(22)24-17/h8-14,18H,5-7H2,1-4H3/t12-,13-,14+,18+,20-/m0/s1
InChIKeyVJWRZMQZHDPEMN-LSVSEMBBSA-N
XLogP3.98
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2S,4aR,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methoxy-2-oxopyran-3-carbaldehyde?
The IUPAC name of 6-[(1R,2S,4aR,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methoxy-2-oxopyran-3-carbaldehyde (CID 23625389) is 6-[(1R,2S,4aR,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methoxy-2-oxopyran-3-carbaldehyde.
What is the SMILES notation for 6-[(1R,2S,4aR,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methoxy-2-oxopyran-3-carbaldehyde?
The canonical SMILES for 6-[(1R,2S,4aR,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methoxy-2-oxopyran-3-carbaldehyde is COc1cc([C@@]2(C)[C@@H]3[C@@H](C)CCC[C@@H]3C=C[C@@H]2C)oc(=O)c1C=O.
What is the InChIKey of 6-[(1R,2S,4aR,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methoxy-2-oxopyran-3-carbaldehyde?
The InChIKey is VJWRZMQZHDPEMN-LSVSEMBBSA-N. The full InChI is InChI=1S/C20H26O4/c1-12-6-5-7-14-9-8-13(2)20(3,18(12)14)17-10-16(23-4)15(11-21)19(22)24-17/h8-14,18H,5-7H2,1-4H3/t12-,13-,14+,18+,20-/m0/s1.
What are the key properties of 6-[(1R,2S,4aR,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methoxy-2-oxopyran-3-carbaldehyde?
6-[(1R,2S,4aR,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methoxy-2-oxopyran-3-carbaldehyde has a molecular weight of 330.42 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,2S,4aR,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methoxy-2-oxopyran-3-carbaldehyde is sourced from PubChem (CID 23625389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).