(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carboxylic acid

C20H28O7 — CID 46899951

IUPAC(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carboxylic acid
SMILESCOCOc1cc(C(=O)O)cc2c1[C@@H]1C[C@H](OCOC)CC[C@H]1C(C)(C)O2
InChIInChI=1S/C20H28O7/c1-20(2)15-6-5-13(25-10-23-3)9-14(15)18-16(26-11-24-4)7-12(19(21)22)8-17(18)27-20/h7-8,13-15H,5-6,9-11H2,1-4H3,(H,21,22)/t13-,14-,15-/m1/s1
InChIKeyXFLWTSJJBRZUFP-RBSFLKMASA-N
MW380.44 g/mol
LogP3.41
Rot. Bonds7

About (6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carboxylic acid

(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carboxylic acid (PubChem CID 46899951) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is (6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carboxylic acid.

Molecular Properties

Compound Name(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carboxylic acid
PubChem CID46899951
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carboxylic acid
SMILESCOCOc1cc(C(=O)O)cc2c1[C@@H]1C[C@H](OCOC)CC[C@H]1C(C)(C)O2
InChIInChI=1S/C20H28O7/c1-20(2)15-6-5-13(25-10-23-3)9-14(15)18-16(26-11-24-4)7-12(19(21)22)8-17(18)27-20/h7-8,13-15H,5-6,9-11H2,1-4H3,(H,21,22)/t13-,14-,15-/m1/s1
InChIKeyXFLWTSJJBRZUFP-RBSFLKMASA-N
XLogP3.41
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carboxylic acid with MolForge

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Related Compounds

[(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-pyridin-3-ylmethanone
CID 66552067
[(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1,3-thiazol-4-yl)methanone
CID 66552064
6-[[(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]methyl]-2-oxa-6-azatricyclo[3.3.1.13,7]decane
CID 46900270
(6aS,9S,10aS)-1-(methoxymethoxy)-6,6,9-trimethyl-3-[(E)-2-phenylethenyl]-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene
CID 101333164
(6aR,9S,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylheptan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-ol
CID 11660778
(1-hydroxy-6,6-dimethyl-3-pent-3-en-2-yl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl) propanoate
CID 57096757
[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-phenylmethanone
CID 66552918
[(6aR,9R,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate
CID 118620338
[1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate
CID 118620339
(6aR,9R,10aR)-1-[2-[[(6aR,9R,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl]oxy]ethoxy]-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene
CID 172870056
(6aR,10aR)-1-hydroxy-3-(2-methoxyethoxy)-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
CID 58065044
[1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate
CID 130237738

Frequently Asked Questions

What is the IUPAC name of (6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carboxylic acid?
The IUPAC name of (6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carboxylic acid (CID 46899951) is (6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carboxylic acid.
What is the SMILES notation for (6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carboxylic acid?
The canonical SMILES for (6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carboxylic acid is COCOc1cc(C(=O)O)cc2c1[C@@H]1C[C@H](OCOC)CC[C@H]1C(C)(C)O2.
What is the InChIKey of (6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carboxylic acid?
The InChIKey is XFLWTSJJBRZUFP-RBSFLKMASA-N. The full InChI is InChI=1S/C20H28O7/c1-20(2)15-6-5-13(25-10-23-3)9-14(15)18-16(26-11-24-4)7-12(19(21)22)8-17(18)27-20/h7-8,13-15H,5-6,9-11H2,1-4H3,(H,21,22)/t13-,14-,15-/m1/s1.
What are the key properties of (6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carboxylic acid?
(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carboxylic acid has a molecular weight of 380.44 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carboxylic acid is sourced from PubChem (CID 46899951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).