(3S,3aS,9bR)-8-[[3-(6-methoxynaphthalen-2-yl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one

C29H29N3O4 — CID 71574528

IUPAC(3S,3aS,9bR)-8-[[3-(6-methoxynaphthalen-2-yl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCOc1ccc2cc(-n3nncc3COc3cc(C)c4c(c3C)[C@@H]3OC(=O)[C@@H](C)[C@@H]3CC4)ccc2c1
InChIInChI=1S/C29H29N3O4/c1-16-11-26(18(3)27-24(16)9-10-25-17(2)29(33)36-28(25)27)35-15-22-14-30-31-32(22)21-7-5-20-13-23(34-4)8-6-19(20)12-21/h5-8,11-14,17,25,28H,9-10,15H2,1-4H3/t17-,25-,28+/m0/s1
InChIKeyPWVUDIUJDFTMTA-JGXREDOWSA-N
MW483.57 g/mol
LogP5.42
Rot. Bonds5

About (3S,3aS,9bR)-8-[[3-(6-methoxynaphthalen-2-yl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one

(3S,3aS,9bR)-8-[[3-(6-methoxynaphthalen-2-yl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 71574528) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is (3S,3aS,9bR)-8-[[3-(6-methoxynaphthalen-2-yl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,9bR)-8-[[3-(6-methoxynaphthalen-2-yl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID71574528
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name(3S,3aS,9bR)-8-[[3-(6-methoxynaphthalen-2-yl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCOc1ccc2cc(-n3nncc3COc3cc(C)c4c(c3C)[C@@H]3OC(=O)[C@@H](C)[C@@H]3CC4)ccc2c1
InChIInChI=1S/C29H29N3O4/c1-16-11-26(18(3)27-24(16)9-10-25-17(2)29(33)36-28(25)27)35-15-22-14-30-31-32(22)21-7-5-20-13-23(34-4)8-6-19(20)12-21/h5-8,11-14,17,25,28H,9-10,15H2,1-4H3/t17-,25-,28+/m0/s1
InChIKeyPWVUDIUJDFTMTA-JGXREDOWSA-N
XLogP5.42
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S,3aS,9bR)-8-[[3-(6-methoxynaphthalen-2-yl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9bR)-8-[[3-(6-methoxynaphthalen-2-yl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (3S,3aS,9bR)-8-[[3-(6-methoxynaphthalen-2-yl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (CID 71574528) is (3S,3aS,9bR)-8-[[3-(6-methoxynaphthalen-2-yl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aS,9bR)-8-[[3-(6-methoxynaphthalen-2-yl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (3S,3aS,9bR)-8-[[3-(6-methoxynaphthalen-2-yl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is COc1ccc2cc(-n3nncc3COc3cc(C)c4c(c3C)[C@@H]3OC(=O)[C@@H](C)[C@@H]3CC4)ccc2c1.
What is the InChIKey of (3S,3aS,9bR)-8-[[3-(6-methoxynaphthalen-2-yl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is PWVUDIUJDFTMTA-JGXREDOWSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-16-11-26(18(3)27-24(16)9-10-25-17(2)29(33)36-28(25)27)35-15-22-14-30-31-32(22)21-7-5-20-13-23(34-4)8-6-19(20)12-21/h5-8,11-14,17,25,28H,9-10,15H2,1-4H3/t17-,25-,28+/m0/s1.
What are the key properties of (3S,3aS,9bR)-8-[[3-(6-methoxynaphthalen-2-yl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
(3S,3aS,9bR)-8-[[3-(6-methoxynaphthalen-2-yl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one has a molecular weight of 483.57 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,9bR)-8-[[3-(6-methoxynaphthalen-2-yl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 71574528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).