(1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]tricyclo[5.2.1.02,6]dec-8-en-3-one

C25H38O5 — CID 11247107

IUPAC(1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESC=C(COCOC)[C@@H]1CC[C@@H](C)[C@H]1C[C@@]1(COCOC)CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C25H38O5/c1-16-5-8-20(17(2)12-29-14-27-3)21(16)10-25(13-30-15-28-4)11-22(26)23-18-6-7-19(9-18)24(23)25/h6-7,16,18-21,23-24H,2,5,8-15H2,1,3-4H3/t16-,18-,19+,20+,21-,23+,24+,25+/m1/s1
InChIKeyLRYVPPXUSNGVKY-URAMJOFRSA-N
MW418.57 g/mol
LogP4.23
Rot. Bonds11

About (1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]tricyclo[5.2.1.02,6]dec-8-en-3-one

(1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]tricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 11247107) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is (1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]tricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID11247107
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name(1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESC=C(COCOC)[C@@H]1CC[C@@H](C)[C@H]1C[C@@]1(COCOC)CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C25H38O5/c1-16-5-8-20(17(2)12-29-14-27-3)21(16)10-25(13-30-15-28-4)11-22(26)23-18-6-7-19(9-18)24(23)25/h6-7,16,18-21,23-24H,2,5,8-15H2,1,3-4H3/t16-,18-,19+,20+,21-,23+,24+,25+/m1/s1
InChIKeyLRYVPPXUSNGVKY-URAMJOFRSA-N
XLogP4.23
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]tricyclo[5.2.1.02,6]dec-8-en-3-one with MolForge

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Related Compounds

(4R)-4-(methoxymethoxymethyl)-4-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]cyclopent-2-en-1-one
CID 11462310
(1R,2S,4S,5S,6S,7S)-5-(methoxymethoxymethyl)-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11149069
(1S,2R,5S,6S,7R)-5,6-bis(1-ethoxyethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11245112
(1S,2R,5S,6R,7R)-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11253036
(3aS,3bR,6aS,7aR)-6a-(5,5-dimethyl-1,3-dioxan-2-yl)-3a,3b,4,6,7,7a-hexahydro-3H-cyclopenta[a]pentalen-5-one
CID 11747823
methyl (1S,2R,5S,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
CID 101241271
(3aR,3bS,6aS,7aR)-4-(methoxymethoxymethyl)-3a,5-dimethyl-2,3b,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-3-one
CID 101251467

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]tricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]tricyclo[5.2.1.02,6]dec-8-en-3-one (CID 11247107) is (1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]tricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]tricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]tricyclo[5.2.1.02,6]dec-8-en-3-one is C=C(COCOC)[C@@H]1CC[C@@H](C)[C@H]1C[C@@]1(COCOC)CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]tricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is LRYVPPXUSNGVKY-URAMJOFRSA-N. The full InChI is InChI=1S/C25H38O5/c1-16-5-8-20(17(2)12-29-14-27-3)21(16)10-25(13-30-15-28-4)11-22(26)23-18-6-7-19(9-18)24(23)25/h6-7,16,18-21,23-24H,2,5,8-15H2,1,3-4H3/t16-,18-,19+,20+,21-,23+,24+,25+/m1/s1.
What are the key properties of (1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]tricyclo[5.2.1.02,6]dec-8-en-3-one?
(1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]tricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 418.57 g/mol, XLogP of 4.23, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]tricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 11247107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).