(5R)-5-methyl-5-[[(1R,2R,5R)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carbaldehyde

C20H28O2 — CID 166445977

IUPAC(5R)-5-methyl-5-[[(1R,2R,5R)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carbaldehyde
SMILESC=C(C=O)[C@@H]1CC[C@@H](C)[C@H]1C[C@]1(C)C=CC(C(C)C)=C1C=O
InChIInChI=1S/C20H28O2/c1-13(2)16-8-9-20(5,19(16)12-22)10-18-14(3)6-7-17(18)15(4)11-21/h8-9,11-14,17-18H,4,6-7,10H2,1-3,5H3/t14-,17+,18-,20+/m1/s1
InChIKeyNHOLIDGBKMTTJQ-GBYFWLHCSA-N
MW300.44 g/mol
LogP4.52
Rot. Bonds6

About (5R)-5-methyl-5-[[(1R,2R,5R)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carbaldehyde

(5R)-5-methyl-5-[[(1R,2R,5R)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carbaldehyde (PubChem CID 166445977) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (5R)-5-methyl-5-[[(1R,2R,5R)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name(5R)-5-methyl-5-[[(1R,2R,5R)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carbaldehyde
PubChem CID166445977
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(5R)-5-methyl-5-[[(1R,2R,5R)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carbaldehyde
SMILESC=C(C=O)[C@@H]1CC[C@@H](C)[C@H]1C[C@]1(C)C=CC(C(C)C)=C1C=O
InChIInChI=1S/C20H28O2/c1-13(2)16-8-9-20(5,19(16)12-22)10-18-14(3)6-7-17(18)15(4)11-21/h8-9,11-14,17-18H,4,6-7,10H2,1-3,5H3/t14-,17+,18-,20+/m1/s1
InChIKeyNHOLIDGBKMTTJQ-GBYFWLHCSA-N
XLogP4.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5R)-5-methyl-5-[[(1R,2R,5R)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carbaldehyde with MolForge

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Related Compounds

6-epi-ophiobolin G
CID 11326062
Ophiobolin G
CID 11314593
6-epi-ophiobolin N
CID 11152858
Velleral
CID 14412869
(1R,3S,7R,8E,11S,12R)-1,4-dimethyl-12-[(2S,3Z,5Z)-6-methyl-7-oxohepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
CID 168279239
(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carbaldehyde
CID 164620992
CID 145949256
CID 145949256
(3S,3aR,7aR)-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde
CID 102161274
(1S,2S,6R,7R)-1,2,6-trimethyltricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde
CID 163067391
1,4-Dimethyl-12-(6-methylhepta-3,5-dien-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
CID 72786446
1,4-Dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
CID 72786469
Pentalen-13-al
CID 56927808

Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-5-[[(1R,2R,5R)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carbaldehyde?
The IUPAC name of (5R)-5-methyl-5-[[(1R,2R,5R)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carbaldehyde (CID 166445977) is (5R)-5-methyl-5-[[(1R,2R,5R)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carbaldehyde.
What is the SMILES notation for (5R)-5-methyl-5-[[(1R,2R,5R)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carbaldehyde?
The canonical SMILES for (5R)-5-methyl-5-[[(1R,2R,5R)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carbaldehyde is C=C(C=O)[C@@H]1CC[C@@H](C)[C@H]1C[C@]1(C)C=CC(C(C)C)=C1C=O.
What is the InChIKey of (5R)-5-methyl-5-[[(1R,2R,5R)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carbaldehyde?
The InChIKey is NHOLIDGBKMTTJQ-GBYFWLHCSA-N. The full InChI is InChI=1S/C20H28O2/c1-13(2)16-8-9-20(5,19(16)12-22)10-18-14(3)6-7-17(18)15(4)11-21/h8-9,11-14,17-18H,4,6-7,10H2,1-3,5H3/t14-,17+,18-,20+/m1/s1.
What are the key properties of (5R)-5-methyl-5-[[(1R,2R,5R)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carbaldehyde?
(5R)-5-methyl-5-[[(1R,2R,5R)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carbaldehyde has a molecular weight of 300.44 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-5-[[(1R,2R,5R)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 166445977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).