(1S,3'R,4aS,7aS)-3-[[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]methyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol

C28H40O5 — CID 163191619

IUPAC(1S,3'R,4aS,7aS)-3-[[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]methyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol
SMILESCOc1cc(C)c2c(c1)CC[C@](C)(CC1=C[C@]3(C)CCC[C@]3(C)[C@@]3(C[C@@H](O)C(C)(C)O3)O1)O2
InChIInChI=1S/C28H40O5/c1-18-13-20(30-7)14-19-9-12-26(5,32-23(18)19)16-21-15-25(4)10-8-11-27(25,6)28(31-21)17-22(29)24(2,3)33-28/h13-15,22,29H,8-12,16-17H2,1-7H3/t22-,25+,26-,27+,28+/m1/s1
InChIKeyGKTCAZZZORZSFL-LSNQXMIESA-N
MW456.62 g/mol
LogP5.84
Rot. Bonds3

About (1S,3'R,4aS,7aS)-3-[[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]methyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol

(1S,3'R,4aS,7aS)-3-[[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]methyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol (PubChem CID 163191619) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is (1S,3'R,4aS,7aS)-3-[[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]methyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol.

Molecular Properties

Compound Name(1S,3'R,4aS,7aS)-3-[[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]methyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol
PubChem CID163191619
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Name(1S,3'R,4aS,7aS)-3-[[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]methyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol
SMILESCOc1cc(C)c2c(c1)CC[C@](C)(CC1=C[C@]3(C)CCC[C@]3(C)[C@@]3(C[C@@H](O)C(C)(C)O3)O1)O2
InChIInChI=1S/C28H40O5/c1-18-13-20(30-7)14-19-9-12-26(5,32-23(18)19)16-21-15-25(4)10-8-11-27(25,6)28(31-21)17-22(29)24(2,3)33-28/h13-15,22,29H,8-12,16-17H2,1-7H3/t22-,25+,26-,27+,28+/m1/s1
InChIKeyGKTCAZZZORZSFL-LSNQXMIESA-N
XLogP5.84
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,3'R,4aS,7aS)-3-[[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]methyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol with MolForge

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Related Compounds

(1S,3'R,4aS,7aS)-3-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol
CID 163050090
(2S)-6-methoxy-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromene
CID 163010876
methyl 9-(6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl)-2,6-dimethylnona-2,6-dienoate
CID 162893087
2-[(E)-4-[(4aS,7aS)-4a,5',5',7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-furan]-3-yl]-3-methylbut-2-enyl]-4-methoxy-6-methylphenol
CID 6442334
(2R)-2-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-1-[(1R,3'R,5R,6R,7S)-3'-hydroxy-1,2',2',5-tetramethylspiro[bicyclo[3.2.0]heptane-7,5'-oxolane]-6-yl]-3-methylbut-3-en-1-one
CID 14412726
methyl 2-(6-chlorosulfonyl-2,8-dimethyl-3,4-dihydrochromen-2-yl)acetate
CID 142802203
(1S,4'R,4aR,7aR)-3-[(E)-4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-4'-methoxy-3',3',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-oxolane]
CID 102186921
(2R)-6-[[(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]peroxy]-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene
CID 163185406
3-(2,8-dimethyl-6-sulfooxy-3,4-dihydrochromen-2-yl)propanoic acid
CID 172880023
[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dihydrogen phosphate
CID 11600375
(2S,5S)-2-[[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67477790
4-[[2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxy]-4-oxobut-2-enoic acid
CID 67350936

Frequently Asked Questions

What is the IUPAC name of (1S,3'R,4aS,7aS)-3-[[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]methyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol?
The IUPAC name of (1S,3'R,4aS,7aS)-3-[[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]methyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol (CID 163191619) is (1S,3'R,4aS,7aS)-3-[[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]methyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol.
What is the SMILES notation for (1S,3'R,4aS,7aS)-3-[[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]methyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol?
The canonical SMILES for (1S,3'R,4aS,7aS)-3-[[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]methyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol is COc1cc(C)c2c(c1)CC[C@](C)(CC1=C[C@]3(C)CCC[C@]3(C)[C@@]3(C[C@@H](O)C(C)(C)O3)O1)O2.
What is the InChIKey of (1S,3'R,4aS,7aS)-3-[[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]methyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol?
The InChIKey is GKTCAZZZORZSFL-LSNQXMIESA-N. The full InChI is InChI=1S/C28H40O5/c1-18-13-20(30-7)14-19-9-12-26(5,32-23(18)19)16-21-15-25(4)10-8-11-27(25,6)28(31-21)17-22(29)24(2,3)33-28/h13-15,22,29H,8-12,16-17H2,1-7H3/t22-,25+,26-,27+,28+/m1/s1.
What are the key properties of (1S,3'R,4aS,7aS)-3-[[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]methyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol?
(1S,3'R,4aS,7aS)-3-[[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]methyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol has a molecular weight of 456.62 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3'R,4aS,7aS)-3-[[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]methyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol is sourced from PubChem (CID 163191619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).