7-[3-[1-(dihydroxymethyl)-1H-inden-5-yl]cyclopenta-1,3-dien-1-yl]-3,3-bis(hydroxymethyl)-2,4-dihydronaphthalen-1-one

C27H26O5 — CID 156522248

IUPAC7-[3-[1-(dihydroxymethyl)-1H-inden-5-yl]cyclopenta-1,3-dien-1-yl]-3,3-bis(hydroxymethyl)-2,4-dihydronaphthalen-1-one
SMILESO=C1CC(CO)(CO)Cc2ccc(C3=CC(c4ccc5c(c4)C=CC5C(O)O)=CC3)cc21
InChIInChI=1S/C27H26O5/c28-14-27(15-29)12-21-4-3-19(11-24(21)25(30)13-27)17-2-1-16(9-17)18-5-7-22-20(10-18)6-8-23(22)26(31)32/h1,3-11,23,26,28-29,31-32H,2,12-15H2
InChIKeyOGEJMFWMYWFLRA-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.08
Rot. Bonds5

About 7-[3-[1-(dihydroxymethyl)-1H-inden-5-yl]cyclopenta-1,3-dien-1-yl]-3,3-bis(hydroxymethyl)-2,4-dihydronaphthalen-1-one

7-[3-[1-(dihydroxymethyl)-1H-inden-5-yl]cyclopenta-1,3-dien-1-yl]-3,3-bis(hydroxymethyl)-2,4-dihydronaphthalen-1-one (PubChem CID 156522248) has the molecular formula C27H26O5 and a molecular weight of 430.50 g/mol. Its IUPAC name is 7-[3-[1-(dihydroxymethyl)-1H-inden-5-yl]cyclopenta-1,3-dien-1-yl]-3,3-bis(hydroxymethyl)-2,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name7-[3-[1-(dihydroxymethyl)-1H-inden-5-yl]cyclopenta-1,3-dien-1-yl]-3,3-bis(hydroxymethyl)-2,4-dihydronaphthalen-1-one
PubChem CID156522248
Molecular FormulaC27H26O5
Molecular Weight430.50 g/mol
Exact Mass430.18
IUPAC Name7-[3-[1-(dihydroxymethyl)-1H-inden-5-yl]cyclopenta-1,3-dien-1-yl]-3,3-bis(hydroxymethyl)-2,4-dihydronaphthalen-1-one
SMILESO=C1CC(CO)(CO)Cc2ccc(C3=CC(c4ccc5c(c4)C=CC5C(O)O)=CC3)cc21
InChIInChI=1S/C27H26O5/c28-14-27(15-29)12-21-4-3-19(11-24(21)25(30)13-27)17-2-1-16(9-17)18-5-7-22-20(10-18)6-8-23(22)26(31)32/h1,3-11,23,26,28-29,31-32H,2,12-15H2
InChIKeyOGEJMFWMYWFLRA-UHFFFAOYSA-N
XLogP3.08
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[1-(dihydroxymethyl)-1H-inden-5-yl]cyclopenta-1,3-dien-1-yl]-3,3-bis(hydroxymethyl)-2,4-dihydronaphthalen-1-one?
The IUPAC name of 7-[3-[1-(dihydroxymethyl)-1H-inden-5-yl]cyclopenta-1,3-dien-1-yl]-3,3-bis(hydroxymethyl)-2,4-dihydronaphthalen-1-one (CID 156522248) is 7-[3-[1-(dihydroxymethyl)-1H-inden-5-yl]cyclopenta-1,3-dien-1-yl]-3,3-bis(hydroxymethyl)-2,4-dihydronaphthalen-1-one.
What is the SMILES notation for 7-[3-[1-(dihydroxymethyl)-1H-inden-5-yl]cyclopenta-1,3-dien-1-yl]-3,3-bis(hydroxymethyl)-2,4-dihydronaphthalen-1-one?
The canonical SMILES for 7-[3-[1-(dihydroxymethyl)-1H-inden-5-yl]cyclopenta-1,3-dien-1-yl]-3,3-bis(hydroxymethyl)-2,4-dihydronaphthalen-1-one is O=C1CC(CO)(CO)Cc2ccc(C3=CC(c4ccc5c(c4)C=CC5C(O)O)=CC3)cc21.
What is the InChIKey of 7-[3-[1-(dihydroxymethyl)-1H-inden-5-yl]cyclopenta-1,3-dien-1-yl]-3,3-bis(hydroxymethyl)-2,4-dihydronaphthalen-1-one?
The InChIKey is OGEJMFWMYWFLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O5/c28-14-27(15-29)12-21-4-3-19(11-24(21)25(30)13-27)17-2-1-16(9-17)18-5-7-22-20(10-18)6-8-23(22)26(31)32/h1,3-11,23,26,28-29,31-32H,2,12-15H2.
What are the key properties of 7-[3-[1-(dihydroxymethyl)-1H-inden-5-yl]cyclopenta-1,3-dien-1-yl]-3,3-bis(hydroxymethyl)-2,4-dihydronaphthalen-1-one?
7-[3-[1-(dihydroxymethyl)-1H-inden-5-yl]cyclopenta-1,3-dien-1-yl]-3,3-bis(hydroxymethyl)-2,4-dihydronaphthalen-1-one has a molecular weight of 430.50 g/mol, XLogP of 3.08, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[1-(dihydroxymethyl)-1H-inden-5-yl]cyclopenta-1,3-dien-1-yl]-3,3-bis(hydroxymethyl)-2,4-dihydronaphthalen-1-one is sourced from PubChem (CID 156522248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).