(1S,3S)-6,8-dimethoxy-5-(5-methoxy-7-methyl-4-propan-2-yloxynaphthalen-1-yl)-1,3-dimethyl-3,4-dihydro-1H-isochromene

C28H34O5 — CID 15871974

IUPAC(1S,3S)-6,8-dimethoxy-5-(5-methoxy-7-methyl-4-propan-2-yloxynaphthalen-1-yl)-1,3-dimethyl-3,4-dihydro-1H-isochromene
SMILESCOc1cc(OC)c2c(c1-c1ccc(OC(C)C)c3c(OC)cc(C)cc13)C[C@H](C)O[C@H]2C
InChIInChI=1S/C28H34O5/c1-15(2)32-22-10-9-19(20-11-16(3)12-23(29-6)28(20)22)27-21-13-17(4)33-18(5)26(21)24(30-7)14-25(27)31-8/h9-12,14-15,17-18H,13H2,1-8H3/t17-,18-/m0/s1
InChIKeyHJIAJMCCPADKBH-ROUUACIJSA-N
MW450.58 g/mol
LogP6.65
Rot. Bonds6

About (1S,3S)-6,8-dimethoxy-5-(5-methoxy-7-methyl-4-propan-2-yloxynaphthalen-1-yl)-1,3-dimethyl-3,4-dihydro-1H-isochromene

(1S,3S)-6,8-dimethoxy-5-(5-methoxy-7-methyl-4-propan-2-yloxynaphthalen-1-yl)-1,3-dimethyl-3,4-dihydro-1H-isochromene (PubChem CID 15871974) has the molecular formula C28H34O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is (1S,3S)-6,8-dimethoxy-5-(5-methoxy-7-methyl-4-propan-2-yloxynaphthalen-1-yl)-1,3-dimethyl-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name(1S,3S)-6,8-dimethoxy-5-(5-methoxy-7-methyl-4-propan-2-yloxynaphthalen-1-yl)-1,3-dimethyl-3,4-dihydro-1H-isochromene
PubChem CID15871974
Molecular FormulaC28H34O5
Molecular Weight450.58 g/mol
Exact Mass450.24
IUPAC Name(1S,3S)-6,8-dimethoxy-5-(5-methoxy-7-methyl-4-propan-2-yloxynaphthalen-1-yl)-1,3-dimethyl-3,4-dihydro-1H-isochromene
SMILESCOc1cc(OC)c2c(c1-c1ccc(OC(C)C)c3c(OC)cc(C)cc13)C[C@H](C)O[C@H]2C
InChIInChI=1S/C28H34O5/c1-15(2)32-22-10-9-19(20-11-16(3)12-23(29-6)28(20)22)27-21-13-17(4)33-18(5)26(21)24(30-7)14-25(27)31-8/h9-12,14-15,17-18H,13H2,1-8H3/t17-,18-/m0/s1
InChIKeyHJIAJMCCPADKBH-ROUUACIJSA-N
XLogP6.65
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,3S)-6,8-dimethoxy-5-(5-methoxy-7-methyl-4-propan-2-yloxynaphthalen-1-yl)-1,3-dimethyl-3,4-dihydro-1H-isochromene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-6,8-dimethoxy-5-(5-methoxy-7-methyl-4-propan-2-yloxynaphthalen-1-yl)-1,3-dimethyl-3,4-dihydro-1H-isochromene?
The IUPAC name of (1S,3S)-6,8-dimethoxy-5-(5-methoxy-7-methyl-4-propan-2-yloxynaphthalen-1-yl)-1,3-dimethyl-3,4-dihydro-1H-isochromene (CID 15871974) is (1S,3S)-6,8-dimethoxy-5-(5-methoxy-7-methyl-4-propan-2-yloxynaphthalen-1-yl)-1,3-dimethyl-3,4-dihydro-1H-isochromene.
What is the SMILES notation for (1S,3S)-6,8-dimethoxy-5-(5-methoxy-7-methyl-4-propan-2-yloxynaphthalen-1-yl)-1,3-dimethyl-3,4-dihydro-1H-isochromene?
The canonical SMILES for (1S,3S)-6,8-dimethoxy-5-(5-methoxy-7-methyl-4-propan-2-yloxynaphthalen-1-yl)-1,3-dimethyl-3,4-dihydro-1H-isochromene is COc1cc(OC)c2c(c1-c1ccc(OC(C)C)c3c(OC)cc(C)cc13)C[C@H](C)O[C@H]2C.
What is the InChIKey of (1S,3S)-6,8-dimethoxy-5-(5-methoxy-7-methyl-4-propan-2-yloxynaphthalen-1-yl)-1,3-dimethyl-3,4-dihydro-1H-isochromene?
The InChIKey is HJIAJMCCPADKBH-ROUUACIJSA-N. The full InChI is InChI=1S/C28H34O5/c1-15(2)32-22-10-9-19(20-11-16(3)12-23(29-6)28(20)22)27-21-13-17(4)33-18(5)26(21)24(30-7)14-25(27)31-8/h9-12,14-15,17-18H,13H2,1-8H3/t17-,18-/m0/s1.
What are the key properties of (1S,3S)-6,8-dimethoxy-5-(5-methoxy-7-methyl-4-propan-2-yloxynaphthalen-1-yl)-1,3-dimethyl-3,4-dihydro-1H-isochromene?
(1S,3S)-6,8-dimethoxy-5-(5-methoxy-7-methyl-4-propan-2-yloxynaphthalen-1-yl)-1,3-dimethyl-3,4-dihydro-1H-isochromene has a molecular weight of 450.58 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-6,8-dimethoxy-5-(5-methoxy-7-methyl-4-propan-2-yloxynaphthalen-1-yl)-1,3-dimethyl-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 15871974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).