(1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-[(4-methoxyphenyl)methoxymethyl]-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one

C25H34O5 — CID 127054604

IUPAC(1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-[(4-methoxyphenyl)methoxymethyl]-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one
SMILESCOc1ccc(COC[C@]2(C)C=CC[C@@]3(C)[C@H]2CCC(=O)[C@@H]3CC2OCCO2)cc1
InChIInChI=1S/C25H34O5/c1-24(17-28-16-18-5-7-19(27-3)8-6-18)11-4-12-25(2)20(15-23-29-13-14-30-23)21(26)9-10-22(24)25/h4-8,11,20,22-23H,9-10,12-17H2,1-3H3/t20-,22-,24-,25+/m0/s1
InChIKeyLIZMEUAJIRVNCY-GIALRWNJSA-N
MW414.54 g/mol
LogP4.54
Rot. Bonds7

About (1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-[(4-methoxyphenyl)methoxymethyl]-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one

(1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-[(4-methoxyphenyl)methoxymethyl]-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one (PubChem CID 127054604) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is (1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-[(4-methoxyphenyl)methoxymethyl]-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-[(4-methoxyphenyl)methoxymethyl]-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one
PubChem CID127054604
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name(1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-[(4-methoxyphenyl)methoxymethyl]-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one
SMILESCOc1ccc(COC[C@]2(C)C=CC[C@@]3(C)[C@H]2CCC(=O)[C@@H]3CC2OCCO2)cc1
InChIInChI=1S/C25H34O5/c1-24(17-28-16-18-5-7-19(27-3)8-6-18)11-4-12-25(2)20(15-23-29-13-14-30-23)21(26)9-10-22(24)25/h4-8,11,20,22-23H,9-10,12-17H2,1-3H3/t20-,22-,24-,25+/m0/s1
InChIKeyLIZMEUAJIRVNCY-GIALRWNJSA-N
XLogP4.54
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-[(4-methoxyphenyl)methoxymethyl]-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one?
The IUPAC name of (1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-[(4-methoxyphenyl)methoxymethyl]-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one (CID 127054604) is (1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-[(4-methoxyphenyl)methoxymethyl]-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one.
What is the SMILES notation for (1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-[(4-methoxyphenyl)methoxymethyl]-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one?
The canonical SMILES for (1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-[(4-methoxyphenyl)methoxymethyl]-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one is COc1ccc(COC[C@]2(C)C=CC[C@@]3(C)[C@H]2CCC(=O)[C@@H]3CC2OCCO2)cc1.
What is the InChIKey of (1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-[(4-methoxyphenyl)methoxymethyl]-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one?
The InChIKey is LIZMEUAJIRVNCY-GIALRWNJSA-N. The full InChI is InChI=1S/C25H34O5/c1-24(17-28-16-18-5-7-19(27-3)8-6-18)11-4-12-25(2)20(15-23-29-13-14-30-23)21(26)9-10-22(24)25/h4-8,11,20,22-23H,9-10,12-17H2,1-3H3/t20-,22-,24-,25+/m0/s1.
What are the key properties of (1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-[(4-methoxyphenyl)methoxymethyl]-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one?
(1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-[(4-methoxyphenyl)methoxymethyl]-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one has a molecular weight of 414.54 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-[(4-methoxyphenyl)methoxymethyl]-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one is sourced from PubChem (CID 127054604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).